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

C76H125ClF3N13O12 — CID 176840462

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

(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (PubChem CID 176840462) has the molecular formula C76H125ClF3N13O12 and a molecular weight of 1505.36 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
• PubChem CID: 176840462
• Molecular Formula: C76H125ClF3N13O12
• Molecular Weight: 1505.36 g/mol
• Exact Mass: 1503.92
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CCC2CCNCC2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C76H125ClF3N13O12/c1-15-47(4)63-72(103)87(9)48(5)67(98)93-40-35-57(93)71(102)90(12)59(43-50-23-17-16-18-24-50)70(101)86(8)45-61(94)82-55(31-28-51-27-30-53(54(77)42-51)76(78,79)80)68(99)89(11)56(32-29-49-33-38-81-39-34-49)66(97)84-75(36-21-22-37-75)74(105)92(14)64(52-25-19-20-26-52)73(104)91(13)60(69(100)85(6)7)44-62(95)88(10)58(41-46(2)3)65(96)83-63/h46-60,63-64,81H,15-45H2,1-14H3,(H,82,94)(H,83,96)(H,84,97)/t47-,48-,51?,53?,54?,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1
• InChIKey: HWRKDRARYLVZMN-GEWBETPTSA-N
• XLogP: 6.32
• TPSA: 282.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.36
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?

The IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (CID 176840462) is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide.

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

The canonical SMILES for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CCC2CCNCC2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)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,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?

The InChIKey is HWRKDRARYLVZMN-GEWBETPTSA-N. The full InChI is InChI=1S/C76H125ClF3N13O12/c1-15-47(4)63-72(103)87(9)48(5)67(98)93-40-35-57(93)71(102)90(12)59(43-50-23-17-16-18-24-50)70(101)86(8)45-61(94)82-55(31-28-51-27-30-53(54(77)42-51)76(78,79)80)68(99)89(11)56(32-29-49-33-38-81-39-34-49)66(97)84-75(36-21-22-37-75)74(105)92(14)64(52-25-19-20-26-52)73(104)91(13)60(69(100)85(6)7)44-62(95)88(10)58(41-46(2)3)65(96)83-63/h46-60,63-64,81H,15-45H2,1-14H3,(H,82,94)(H,83,96)(H,84,97)/t47-,48-,51?,53?,54?,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1.

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

(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide has a molecular weight of 1505.36 g/mol, XLogP of 6.32, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-(2-piperidin-4-ylethyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide is sourced from PubChem (CID 176840462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).