(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C103H147N25O32S5 — CID 77282102

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 77282102) has the molecular formula C103H147N25O32S5 and a molecular weight of 2407.79 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 77282102
• Molecular Formula: C103H147N25O32S5
• Molecular Weight: 2407.79 g/mol
• Exact Mass: 2405.92
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CSCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC1=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N2
• InChI: InChI=1S/C103H147N25O32S5/c1-49(2)31-65-90(146)113-64(28-30-161-9)88(144)118-71(38-81(137)138)95(151)111-62(21-15-16-29-104)86(142)112-63(26-27-79(133)134)87(143)125-78-47-165-164-46-77(100(156)124-75(43-131)97(153)123-74(42-130)96(152)115-65)127-98(154)73(41-129)122-85(141)60(105)44-162-163-45-76(126-93(149)67(33-54-17-11-10-12-18-54)116-92(148)68(34-55-22-24-58(132)25-23-55)120-102(158)82(51(5)6)128-101(78)157)99(155)117-69(36-57-40-106-48-108-57)94(150)114-66(32-50(3)4)91(147)119-70(37-80(135)136)89(145)110-52(7)83(139)109-53(8)84(140)121-72(103(159)160)35-56-39-107-61-20-14-13-19-59(56)61/h10-14,17-20,22-25,39-40,48-53,60,62-78,82,107,129-132H,15-16,21,26-38,41-47,104-105H2,1-9H3,(H,106,108)(H,109,139)(H,110,145)(H,111,151)(H,112,142)(H,113,146)(H,114,150)(H,115,152)(H,116,148)(H,117,155)(H,118,144)(H,119,147)(H,120,158)(H,121,140)(H,122,141)(H,123,153)(H,124,156)(H,125,143)(H,126,149)(H,127,154)(H,128,157)(H,133,134)(H,135,136)(H,137,138)(H,159,160)/t52-,53-,60+,62-,63+,64-,65+,66-,67+,68-,69-,70-,71+,72-,73+,74-,75+,76+,77-,78-,82+/m0/s1
• InChIKey: ZWBKTDGFDOSYJJ-RRVUTKFSSA-N
• XLogP: -6.77
• TPSA: 908.63 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2407.79
LogP ≤ 5	-6.77
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 77282102) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CSCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC1=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N2.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is ZWBKTDGFDOSYJJ-RRVUTKFSSA-N. The full InChI is InChI=1S/C103H147N25O32S5/c1-49(2)31-65-90(146)113-64(28-30-161-9)88(144)118-71(38-81(137)138)95(151)111-62(21-15-16-29-104)86(142)112-63(26-27-79(133)134)87(143)125-78-47-165-164-46-77(100(156)124-75(43-131)97(153)123-74(42-130)96(152)115-65)127-98(154)73(41-129)122-85(141)60(105)44-162-163-45-76(126-93(149)67(33-54-17-11-10-12-18-54)116-92(148)68(34-55-22-24-58(132)25-23-55)120-102(158)82(51(5)6)128-101(78)157)99(155)117-69(36-57-40-106-48-108-57)94(150)114-66(32-50(3)4)91(147)119-70(37-80(135)136)89(145)110-52(7)83(139)109-53(8)84(140)121-72(103(159)160)35-56-39-107-61-20-14-13-19-59(56)61/h10-14,17-20,22-25,39-40,48-53,60,62-78,82,107,129-132H,15-16,21,26-38,41-47,104-105H2,1-9H3,(H,106,108)(H,109,139)(H,110,145)(H,111,151)(H,112,142)(H,113,146)(H,114,150)(H,115,152)(H,116,148)(H,117,155)(H,118,144)(H,119,147)(H,120,158)(H,121,140)(H,122,141)(H,123,153)(H,124,156)(H,125,143)(H,126,149)(H,127,154)(H,128,157)(H,133,134)(H,135,136)(H,137,138)(H,159,160)/t52-,53-,60+,62-,63+,64-,65+,66-,67+,68-,69-,70-,71+,72-,73+,74-,75+,76+,77-,78-,82+/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 2407.79 g/mol, XLogP of -6.77, 43 rotatable bonds, 32 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4R,7S,10R,13S,16R,19S,22R,25R,28R,31S,36S,39R,42S,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 77282102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).