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(2S)-2-{[(2R)-1-[(2R,3S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-N-[(1R)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methyl

AlkaPlorer ID: AK214637

Synonym: None

IUPAC Name: (2S)-2-[[(2R)-1-[(2R,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]butanediamide

Structure

SMILES: CSCC[C@@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H]1CCCN1C(=O)[C@H](N=C(O)[C@H](CC(C)C)N=C(O)CN)[C@H](C)O)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CO)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CC1=CC=CC=C1)C(=N)O

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InChI: InChI=1S/C57H86N14O15S/c1-30(2)22-37(62-46(76)28-58)54(83)70-47(32(5)73)57(86)71-20-13-18-43(71)56(85)68-41(27-45(60)75)52(81)63-35(19-21-87-6)49(78)67-40(26-44(59)74)53(82)69-42(29-72)55(84)65-38(23-31(3)4)50(79)66-39(25-34-16-11-8-12-17-34)51(80)64-36(48(61)77)24-33-14-9-7-10-15-33/h7-12,14-17,30-32,35-43,47,72-73H,13,18-29,58H2,1-6H3,(H2,59,74)(H2,60,75)(H2,61,77)(H,62,76)(H,63,81)(H,64,80)(H,65,84)(H,66,79)(H,67,78)(H,68,85)(H,69,82)(H,70,83)/t32-,35+,36-,37-,38-,39-,40-,41-,42-,43+,47+/m0/s1

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InChIKey: ZWZYDTCVHXJJCR-OGPIUJNVSA-N

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Reference

PubChem CID: 163017007

SuperNatural Ⅲ: SN0482579-01

NPASS: NPC118475

Properties Information

Molecule Weight: 1239.4650000000004

TPSA？: 512.3400000000001

MolLogP？: 5.951810000000018

Number of H-Donors: 18

Number of H-Acceptors: 17

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information