(3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide

C82H110N16O13S — CID 176862452

About (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide

(3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide (PubChem CID 176862452) has the molecular formula C82H110N16O13S and a molecular weight of 1559.95 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide
• PubChem CID: 176862452
• Molecular Formula: C82H110N16O13S
• Molecular Weight: 1559.95 g/mol
• Exact Mass: 1558.82
• IUPAC Name: (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]cn2)NC1=O
• InChI: InChI=1S/C82H110N16O13S/c1-45(2)34-59-73(102)91-63(39-56-41-84-44-86-56)81(110)97(12)66(37-51-22-15-13-16-23-51)77(106)96-70(49(9)10)79(108)92-62(35-46(3)4)82(111)98-33-21-28-65(98)76(105)89-60(36-52-29-31-54(32-30-52)53-24-17-14-18-25-53)74(103)94-68(47(5)6)78(107)90-61(38-55-40-85-58-27-20-19-26-57(55)58)75(104)95-69(48(7)8)80(109)93-64(71(83)100)42-112-43-67(99)87-50(11)72(101)88-59/h13-20,22-27,29-32,40-41,44-50,59-66,68-70,85H,21,28,33-39,42-43H2,1-12H3,(H2,83,100)(H,84,86)(H,87,99)(H,88,101)(H,89,105)(H,90,107)(H,91,102)(H,92,108)(H,93,109)(H,94,103)(H,95,104)(H,96,106)/t50-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-/m0/s1
• InChIKey: CAQDKPWARBGAOM-QDKSNHGWSA-N
• XLogP: 3.81
• TPSA: 419.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.95
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide?

The IUPAC name of (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide (CID 176862452) is (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]cn2)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide?

The InChIKey is CAQDKPWARBGAOM-QDKSNHGWSA-N. The full InChI is InChI=1S/C82H110N16O13S/c1-45(2)34-59-73(102)91-63(39-56-41-84-44-86-56)81(110)97(12)66(37-51-22-15-13-16-23-51)77(106)96-70(49(9)10)79(108)92-62(35-46(3)4)82(111)98-33-21-28-65(98)76(105)89-60(36-52-29-31-54(32-30-52)53-24-17-14-18-25-53)74(103)94-68(47(5)6)78(107)90-61(38-55-40-85-58-27-20-19-26-57(55)58)75(104)95-69(48(7)8)80(109)93-64(71(83)100)42-112-43-67(99)87-50(11)72(101)88-59/h13-20,22-27,29-32,40-41,44-50,59-66,68-70,85H,21,28,33-39,42-43H2,1-12H3,(H2,83,100)(H,84,86)(H,87,99)(H,88,101)(H,89,105)(H,90,107)(H,91,102)(H,92,108)(H,93,109)(H,94,103)(H,95,104)(H,96,106)/t50-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide?

(3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide has a molecular weight of 1559.95 g/mol, XLogP of 3.81, 17 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide is sourced from PubChem (CID 176862452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).