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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(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
SMILESC#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
InChIInChI=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
InChIKeySIQZFQLMCPQVFT-YGKQNMOUSA-N
MW2287.58 g/mol
LogP-3.77
Rot. Bonds42
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 176753197 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.