2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid

C109H147N21O26S — CID 172540942

About 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-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)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid (PubChem CID 172540942) has the molecular formula C109H147N21O26S and a molecular weight of 2199.56 g/mol. Its IUPAC name is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-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)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid
• PubChem CID: 172540942
• Molecular Formula: C109H147N21O26S
• Molecular Weight: 2199.56 g/mol
• Exact Mass: 2198.05
• IUPAC Name: 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid
• SMILES: CC(=O)NCCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)[C@H](Cc2ccncc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC1=O
• InChI: InChI=1S/C109H147N21O26S/c1-61(2)48-80-99(144)118-78(40-44-111)98(143)122-85(50-66-19-11-9-12-20-66)106(151)129-94(62(3)4)108(153)119-77(24-15-16-45-115-65(7)131)97(142)128-88(107(152)117-76(39-43-110)95(113)140)59-157-60-90(133)116-81(54-70-41-46-114-47-42-70)100(145)123-84(53-69-29-35-75(36-30-69)156-58-93(138)139)103(148)127-87(56-91(134)135)105(150)126-86(55-71-21-17-18-63(5)49-71)104(149)125-83(52-68-27-33-74(34-28-68)155-57-92(136)137)102(147)124-82(51-67-25-31-73(32-26-67)72-22-13-10-14-23-72)101(146)120-79(37-38-89(112)132)109(154)130(8)64(6)96(141)121-80/h10,13-14,17-18,21-23,25-36,41-42,46-47,49,61-62,64,66,76-88,94H,9,11-12,15-16,19-20,24,37-40,43-45,48,50-60,110-111H2,1-8H3,(H2,112,132)(H2,113,140)(H,115,131)(H,116,133)(H,117,152)(H,118,144)(H,119,153)(H,120,146)(H,121,141)(H,122,143)(H,123,145)(H,124,147)(H,125,149)(H,126,150)(H,127,148)(H,128,142)(H,129,151)(H,134,135)(H,136,137)(H,138,139)/t64-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-,86-,87-,88-,94-/m0/s1
• InChIKey: MORQEOMSIQYIGV-XNDFAQSVSA-N
• XLogP: -0.22
• TPSA: 738.28 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.56
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-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)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid (CID 172540942) is 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-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)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-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)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid is CC(=O)NCCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)[C@H](Cc2ccncc2)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC1=O.

What is the InChIKey of 2-[(5S,8S,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44R)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-11-yl]acetic acid?

The InChIKey is MORQEOMSIQYIGV-XNDFAQSVSA-N. The full InChI is InChI=1S/C109H147N21O26S/c1-61(2)48-80-99(144)118-78(40-44-111)98(143)122-85(50-66-19-11-9-12-20-66)106(151)129-94(62(3)4)108(153)119-77(24-15-16-45-115-65(7)131)97(142)128-88(107(152)117-76(39-43-110)95(113)140)59-157-60-90(133)116-81(54-70-41-46-114-47-42-70)100(145)123-84(53-69-29-35-75(36-30-69)156-58-93(138)139)103(148)127-87(56-91(134)135)105(150)126-86(55-71-21-17-18-63(5)49-71)104(149)125-83(52-68-27-33-74(34-28-68)155-57-92(136)137)102(147)124-82(51-67-25-31-73(32-26-67)72-22-13-10-14-23-72)101(146)120-79(37-38-89(112)132)109(154)130(8)64(6)96(141)121-80/h10,13-14,17-18,21-23,25-36,41-42,46-47,49,61-62,64,66,76-88,94H,9,11-12,15-16,19-20,24,37-40,43-45,48,50-60,110-111H2,1-8H3,(H2,112,132)(H2,113,140)(H,115,131)(H,116,133)(H,117,152)(H,118,144)(H,119,153)(H,120,146)(H,121,141)(H,122,143)(H,123,145)(H,124,147)(H,125,149)(H,126,150)(H,127,148)(H,128,142)(H,129,151)(H,134,135)(H,136,137)(H,138,139)/t64-,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)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-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)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-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 2199.56 g/mol, XLogP of -0.22, 39 rotatable bonds, 22 hydrogen bond donors, and 27 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)-41-(4-acetamidobutyl)-32-(2-aminoethyl)-23-(3-amino-3-oxopropyl)-8,17-bis[[4-(carboxymethoxy)phenyl]methyl]-35-(cyclohexylmethyl)-44-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-25,26-dimethyl-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]-38-propan-2-yl-5-(pyridin-4-ylmethyl)-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 172540942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).