3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid

C94H134N20O24S — CID 172540912

About 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid

3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid (PubChem CID 172540912) has the molecular formula C94H134N20O24S and a molecular weight of 1960.29 g/mol. Its IUPAC name is 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid
• PubChem CID: 172540912
• Molecular Formula: C94H134N20O24S
• Molecular Weight: 1960.29 g/mol
• Exact Mass: 1958.96
• IUPAC Name: 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid
• SMILES: Cc1cccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(N)=O)NC(=O)CSC[C@@H](C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](C(C)(C)O)NC2=O)c1
• InChI: InChI=1S/C94H134N20O24S/c1-49(2)39-64-82(126)102-62(36-37-95)81(125)106-67(41-54-20-13-11-14-21-54)87(131)112-76(50(3)4)90(134)103-61(34-35-74(118)119)80(124)111-71(89(133)100-52(6)78(97)122)47-139-48-73(117)101-69(45-72(96)116)85(129)107-65(43-56-28-32-60(115)33-29-56)84(128)109-70(46-75(120)121)86(130)108-68(44-57-22-17-19-51(5)40-57)88(132)113-77(94(8,9)138)91(135)110-66(42-55-26-30-59(31-27-55)58-23-15-12-16-24-58)83(127)104-63(25-18-38-99-93(98)137)92(136)114(10)53(7)79(123)105-64/h12,15-17,19,22-24,26-33,40,49-50,52-54,61-71,76-77,115,138H,11,13-14,18,20-21,25,34-39,41-48,95H2,1-10H3,(H2,96,116)(H2,97,122)(H,100,133)(H,101,117)(H,102,126)(H,103,134)(H,104,127)(H,105,123)(H,106,125)(H,107,129)(H,108,130)(H,109,128)(H,110,135)(H,111,124)(H,112,131)(H,113,132)(H,118,119)(H,120,121)(H3,98,99,137)/t52-,53+,61+,62+,63+,64-,65+,66+,67+,68+,69+,70+,71+,76+,77-/m1/s1
• InChIKey: HCQMDRQHMZTFEA-PVVOPUEJSA-N
• XLogP: -2.26
• TPSA: 710.09 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.29
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid (CID 172540912) is 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid?

The canonical SMILES for 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid is Cc1cccc(C[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(N)=O)NC(=O)CSC[C@@H](C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](C(C)(C)O)NC2=O)c1.

What is the InChIKey of 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid?

The InChIKey is HCQMDRQHMZTFEA-PVVOPUEJSA-N. The full InChI is InChI=1S/C94H134N20O24S/c1-49(2)39-64-82(126)102-62(36-37-95)81(125)106-67(41-54-20-13-11-14-21-54)87(131)112-76(50(3)4)90(134)103-61(34-35-74(118)119)80(124)111-71(89(133)100-52(6)78(97)122)47-139-48-73(117)101-69(45-72(96)116)85(129)107-65(43-56-28-32-60(115)33-29-56)84(128)109-70(46-75(120)121)86(130)108-68(44-57-22-17-19-51(5)40-57)88(132)113-77(94(8,9)138)91(135)110-66(42-55-26-30-59(31-27-55)58-23-15-12-16-24-58)83(127)104-63(25-18-38-99-93(98)137)92(136)114(10)53(7)79(123)105-64/h12,15-17,19,22-24,26-33,40,49-50,52-54,61-71,76-77,115,138H,11,13-14,18,20-21,25,34-39,41-48,95H2,1-10H3,(H2,96,116)(H2,97,122)(H,100,133)(H,101,117)(H,102,126)(H,103,134)(H,104,127)(H,105,123)(H,106,125)(H,107,129)(H,108,130)(H,109,128)(H,110,135)(H,111,124)(H,112,131)(H,113,132)(H,118,119)(H,120,121)(H3,98,99,137)/t52-,53+,61+,62+,63+,64-,65+,66+,67+,68+,69+,70+,71+,76+,77-/m1/s1.

What are the key properties of 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid?

3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid has a molecular weight of 1960.29 g/mol, XLogP of -2.26, 29 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15-(2-aminoethyl)-42-(2-amino-2-oxoethyl)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-24-[3-(carbamoylamino)propyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-39-[(4-hydroxyphenyl)methyl]-30-(2-hydroxypropan-2-yl)-21,22-dimethyl-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid is sourced from PubChem (CID 172540912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).