(2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide

C72H117Cl2F3N12O11 — CID 177258374

About (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide

(2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide (PubChem CID 177258374) has the molecular formula C72H117Cl2F3N12O11 and a molecular weight of 1454.70 g/mol. Its IUPAC name is (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide
• PubChem CID: 177258374
• Molecular Formula: C72H117Cl2F3N12O11
• Molecular Weight: 1454.70 g/mol
• Exact Mass: 1452.83
• IUPAC Name: (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide
• SMILES: CCC[C@H]1CN[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(Cl)C(Cl)C2)C(=O)N2CC[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C72H117Cl2F3N12O11/c1-16-23-49-39-78-60(44(5)17-2)67(98)83(11)41-59(92)85(13)54-24-21-20-22-34-88(66(54)97)56(37-46-25-29-48(30-26-46)72(75,76)77)65(96)82(10)40-57(90)79-52(32-28-45-27-31-50(73)51(74)36-45)63(94)89-35-33-53(89)62(93)80-71(42-70(6,7)43-71)69(100)87(15)61(47(18-3)19-4)68(99)86(14)55(64(95)81(8)9)38-58(91)84(49)12/h20-21,44-56,60-61,78H,16-19,22-43H2,1-15H3,(H,79,90)(H,80,93)/b21-20-/t44-,45?,46?,48?,49-,50?,51?,52-,53-,54-,55-,56-,60-,61-/m0/s1
• InChIKey: MTTLMGQDCHCZLY-UFFDFIDUSA-N
• XLogP: 6.81
• TPSA: 253.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.70
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide?

The IUPAC name of (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide (CID 177258374) is (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide.

What is the SMILES notation for (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide?

The canonical SMILES for (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide is CCC[C@H]1CN[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(Cl)C(Cl)C2)C(=O)N2CC[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide?

The InChIKey is MTTLMGQDCHCZLY-UFFDFIDUSA-N. The full InChI is InChI=1S/C72H117Cl2F3N12O11/c1-16-23-49-39-78-60(44(5)17-2)67(98)83(11)41-59(92)85(13)54-24-21-20-22-34-88(66(54)97)56(37-46-25-29-48(30-26-46)72(75,76)77)65(96)82(10)40-57(90)79-52(32-28-45-27-31-50(73)51(74)36-45)63(94)89-35-33-53(89)62(93)80-71(42-70(6,7)43-71)69(100)87(15)61(47(18-3)19-4)68(99)86(14)55(64(95)81(8)9)38-58(91)84(49)12/h20-21,44-56,60-61,78H,16-19,22-43H2,1-15H3,(H,79,90)(H,80,93)/b21-20-/t44-,45?,46?,48?,49-,50?,51?,52-,53-,54-,55-,56-,60-,61-/m0/s1.

What are the key properties of (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide?

(2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide has a molecular weight of 1454.70 g/mol, XLogP of 6.81, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,30,33,41-decaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide is sourced from PubChem (CID 177258374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).