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ethyl 4-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-[(5-oxopyrrolidin-2-yl)formamido]butanoate

AlkaPlorer ID: AK319308

Synonym: None

IUPAC Name: ethyl (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoate

Structure

SMILES: CCOC(=O)CC[C@H](N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](C)C(O)=N[C@H](C(O)=NCC(O)=N[C@@H](CC1=CN=CN1)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CCSC)C(=N)O)C(C)C

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InChI: InChI=1S/C53H71N13O12S/c1-6-78-44(69)19-17-38(63-48(72)37-16-18-42(67)60-37)49(73)65-40(23-32-25-56-35-15-11-10-14-34(32)35)50(74)59-30(4)47(71)66-45(29(2)3)53(77)57-27-43(68)61-41(24-33-26-55-28-58-33)52(76)64-39(22-31-12-8-7-9-13-31)51(75)62-36(46(54)70)20-21-79-5/h7-15,25-26,28-30,36-41,45,56H,6,16-24,27H2,1-5H3,(H2,54,70)(H,55,58)(H,57,77)(H,59,74)(H,60,67)(H,61,68)(H,62,75)(H,63,72)(H,64,76)(H,65,73)(H,66,71)/t30-,36-,37-,38-,39-,40-,41-,45-/m0/s1

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InChIKey: NKKZGSHAJGPJFB-SDWZIDCHSA-N

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Properties Information

Molecule Weight: 1114.2969999999991

TPSA？: 408.1600000000001

MolLogP？: 7.5775700000000095

Number of H-Donors: 13

Number of H-Acceptors: 14

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information