(2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid

C71H100N20O19S2 — CID 135804849

About (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 135804849) has the molecular formula C71H100N20O19S2 and a molecular weight of 1601.84 g/mol. Its IUPAC name is (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 135804849
• Molecular Formula: C71H100N20O19S2
• Molecular Weight: 1601.84 g/mol
• Exact Mass: 1600.69
• IUPAC Name: (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
• InChI: InChI=1S/C71H100N20O19S2/c1-8-34(4)56(81-37(7)93)68(107)88-51-31-112-111-30-50(66(105)90-57(36(6)92)70(109)110)87-61(100)45(18-13-21-76-71(73)74)82-63(102)48(25-42-28-75-32-79-42)84-59(98)35(5)80-53(95)29-78-60(99)47(24-41-27-77-44-17-12-11-16-43(41)44)85-64(103)49(26-54(96)97)86-62(101)46(19-20-52(72)94)83-69(108)58(40-22-38-14-9-10-15-39(38)23-40)91-67(106)55(33(2)3)89-65(51)104/h9-12,14-17,27-28,32-36,40,45-51,55-58,77,92H,8,13,18-26,29-31H2,1-7H3,(H2,72,94)(H,75,79)(H,78,99)(H,80,95)(H,81,93)(H,82,102)(H,83,108)(H,84,98)(H,85,103)(H,86,101)(H,87,100)(H,88,107)(H,89,104)(H,90,105)(H,91,106)(H,96,97)(H,109,110)(H4,73,74,76)/t34-,35-,36+,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1
• InChIKey: MNDCIXLPHOAOHE-JRYIKUSWSA-N
• XLogP: -4.37
• TPSA: 622.59 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.84
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 135804849) is (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O.

What is the InChIKey of (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is MNDCIXLPHOAOHE-JRYIKUSWSA-N. The full InChI is InChI=1S/C71H100N20O19S2/c1-8-34(4)56(81-37(7)93)68(107)88-51-31-112-111-30-50(66(105)90-57(36(6)92)70(109)110)87-61(100)45(18-13-21-76-71(73)74)82-63(102)48(25-42-28-75-32-79-42)84-59(98)35(5)80-53(95)29-78-60(99)47(24-41-27-77-44-17-12-11-16-43(41)44)85-64(103)49(26-54(96)97)86-62(101)46(19-20-52(72)94)83-69(108)58(40-22-38-14-9-10-15-39(38)23-40)91-67(106)55(33(2)3)89-65(51)104/h9-12,14-17,27-28,32-36,40,45-51,55-58,77,92H,8,13,18-26,29-31H2,1-7H3,(H2,72,94)(H,75,79)(H,78,99)(H,80,95)(H,81,93)(H,82,102)(H,83,108)(H,84,98)(H,85,103)(H,86,101)(H,87,100)(H,88,107)(H,89,104)(H,90,105)(H,91,106)(H,96,97)(H,109,110)(H4,73,74,76)/t34-,35-,36+,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1.

What are the key properties of (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1601.84 g/mol, XLogP of -4.37, 24 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-22-(carboxymethyl)-28-(2,3-dihydro-1H-inden-2-yl)-10-(1H-imidazol-4-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135804849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).