(3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide

C72H121ClF3N13O12S — CID 176839229

About (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide

(3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide (PubChem CID 176839229) has the molecular formula C72H121ClF3N13O12S and a molecular weight of 1485.35 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide
• PubChem CID: 176839229
• Molecular Formula: C72H121ClF3N13O12S
• Molecular Weight: 1485.35 g/mol
• Exact Mass: 1483.86
• IUPAC Name: (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2CSCN2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C72H121ClF3N13O12S/c1-20-43(8)60-70(100)83(14)45(10)64(94)89-31-30-52(89)68(98)86(17)55(34-47-24-22-42(7)23-25-47)67(97)82(13)37-57(90)78-51(29-27-46-26-28-49(50(73)33-46)72(74,75)76)65(95)85(16)54(35-48-38-102-39-77-48)63(93)79-59(41(5)6)69(99)88(19)61(44(9)21-2)71(101)87(18)56(66(96)81(11)12)36-58(91)84(15)53(32-40(3)4)62(92)80-60/h40-56,59-61,77H,20-39H2,1-19H3,(H,78,90)(H,79,93)(H,80,92)/t42?,43-,44-,45-,46?,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1
• InChIKey: ZAGOLHUEWGNQSS-FWVNMSNLSA-N
• XLogP: 5.40
• TPSA: 282.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.35
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?

The IUPAC name of (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide (CID 176839229) is (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide.

What is the SMILES notation for (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?

The canonical SMILES for (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2CSCN2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?

The InChIKey is ZAGOLHUEWGNQSS-FWVNMSNLSA-N. The full InChI is InChI=1S/C72H121ClF3N13O12S/c1-20-43(8)60-70(100)83(14)45(10)64(94)89-31-30-52(89)68(98)86(17)55(34-47-24-22-42(7)23-25-47)67(97)82(13)37-57(90)78-51(29-27-46-26-28-49(50(73)33-46)72(74,75)76)65(95)85(16)54(35-48-38-102-39-77-48)63(93)79-59(41(5)6)69(99)88(19)61(44(9)21-2)71(101)87(18)56(66(96)81(11)12)36-58(91)84(15)53(32-40(3)4)62(92)80-60/h40-56,59-61,77H,20-39H2,1-19H3,(H,78,90)(H,79,93)(H,80,92)/t42?,43-,44-,45-,46?,47?,48?,49?,50?,51-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?

(3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide has a molecular weight of 1485.35 g/mol, XLogP of 5.40, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-propan-2-yl-22-(1,3-thiazolidin-4-ylmethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide is sourced from PubChem (CID 176839229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).