2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid

C111H147N21O30S — CID 176753197

About 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid

2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid (PubChem CID 176753197) has the molecular formula C111H147N21O30S and a molecular weight of 2287.58 g/mol. Its IUPAC name is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid
• PubChem CID: 176753197
• Molecular Formula: C111H147N21O30S
• Molecular Weight: 2287.58 g/mol
• Exact Mass: 2286.03
• IUPAC Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid
• SMILES: C#CC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H]1CSCC(=O)N[C@@H](CN)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C(C)(C)O)C(=O)N[C@@H](CO)C(=O)N1)C(N)=O
• InChI: InChI=1S/C111H147N21O30S/c1-7-16-74(95(116)143)118-97(145)76(40-43-113)121-109(157)88-59-163-60-89(134)117-86(54-115)107(155)128-82(51-67-30-38-73(39-31-67)162-58-93(141)142)103(151)129-85(53-90(135)136)105(153)127-84(52-68-20-14-17-62(4)46-68)104(152)126-81(50-66-28-36-72(37-29-66)161-57-92(139)140)102(150)125-80(48-64-24-32-70(33-25-64)69-21-12-9-13-22-69)101(149)124-79(49-65-26-34-71(35-27-65)160-56-91(137)138)100(148)119-75(23-15-42-112)96(144)122-78(45-61(2)3)99(147)120-77(41-44-114)98(146)123-83(47-63-18-10-8-11-19-63)106(154)132-94(111(5,6)159)110(158)130-87(55-133)108(156)131-88/h1,9,12-14,17,20-22,24-39,46,61,63,74-88,94,133,159H,8,10-11,15-16,18-19,23,40-45,47-60,112-115H2,2-6H3,(H2,116,143)(H,117,134)(H,118,145)(H,119,148)(H,120,147)(H,121,157)(H,122,144)(H,123,146)(H,124,149)(H,125,150)(H,126,152)(H,127,153)(H,128,155)(H,129,151)(H,130,158)(H,131,156)(H,132,154)(H,135,136)(H,137,138)(H,139,140)(H,141,142)/t74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94+/m0/s1
• InChIKey: SIQZFQLMCPQVFT-YGKQNMOUSA-N
• XLogP: -3.77
• TPSA: 830.12 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 31
• Rotatable Bonds: 42
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2287.58
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid (CID 176753197) is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid is C#CC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H]1CSCC(=O)N[C@@H](CN)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C(C)(C)O)C(=O)N[C@@H](CO)C(=O)N1)C(N)=O.

What is the InChIKey of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The InChIKey is SIQZFQLMCPQVFT-YGKQNMOUSA-N. The full InChI is InChI=1S/C111H147N21O30S/c1-7-16-74(95(116)143)118-97(145)76(40-43-113)121-109(157)88-59-163-60-89(134)117-86(54-115)107(155)128-82(51-67-30-38-73(39-31-67)162-58-93(141)142)103(151)129-85(53-90(135)136)105(153)127-84(52-68-20-14-17-62(4)46-68)104(152)126-81(50-66-28-36-72(37-29-66)161-57-92(139)140)102(150)125-80(48-64-24-32-70(33-25-64)69-21-12-9-13-22-69)101(149)124-79(49-65-26-34-71(35-27-65)160-56-91(137)138)100(148)119-75(23-15-42-112)96(144)122-78(45-61(2)3)99(147)120-77(41-44-114)98(146)123-83(47-63-18-10-8-11-19-63)106(154)132-94(111(5,6)159)110(158)130-87(55-133)108(156)131-88/h1,9,12-14,17,20-22,24-39,46,61,63,74-88,94,133,159H,8,10-11,15-16,18-19,23,40-45,47-60,112-115H2,2-6H3,(H2,116,143)(H,117,134)(H,118,145)(H,119,148)(H,120,147)(H,121,157)(H,122,144)(H,123,146)(H,124,149)(H,125,150)(H,126,152)(H,127,153)(H,128,155)(H,129,151)(H,130,158)(H,131,156)(H,132,154)(H,135,136)(H,137,138)(H,139,140)(H,141,142)/t74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94+/m0/s1.

What are the key properties of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid has a molecular weight of 2287.58 g/mol, XLogP of -3.77, 42 rotatable bonds, 27 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-44-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxopent-4-yn-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-32-(2-aminoethyl)-5-(aminomethyl)-26-(3-aminopropyl)-8,17,23-tris[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-41-(hydroxymethyl)-38-(2-hydroxypropan-2-yl)-14-[(3-methylphenyl)methyl]-29-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-20-[(4-phenylphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid is sourced from PubChem (CID 176753197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).