(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide

C83H135N7O12S — CID 123887117

About (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide

(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide (PubChem CID 123887117) has the molecular formula C83H135N7O12S and a molecular weight of 1455.10 g/mol. Its IUPAC name is (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide
• PubChem CID: 123887117
• Molecular Formula: C83H135N7O12S
• Molecular Weight: 1455.10 g/mol
• Exact Mass: 1453.99
• IUPAC Name: (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCC1N(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(C)CC1.CN(C)C1CCCC[C@H]1C(=O)N[C@H](C(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)O)C(C)(C)C21CCC1)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C47H76N4O7S.C36H59N3O5/c1-10-31-26-45(31,41(56)49-59(57,58)44(7)23-24-44)28-37(53)35-27-47(43(5,6)46(47)21-16-22-46)29-51(35)40(55)33(42(2,3)4)25-36(52)38(30-17-12-11-13-18-30)48-39(54)32-19-14-15-20-34(32)50(8)9;1-33(2,3)25(31(42)39-22-36(21-27(39)32(43)44)34(4,5)35(36)18-13-19-35)20-28(40)29(23-14-9-8-10-15-23)37-30(41)24-16-11-12-17-26(24)38(6)7/h30-35,38H,10-29H2,1-9H3,(H,48,54)(H,49,56);23-27,29H,8-22H2,1-7H3,(H,37,41)(H,43,44)/t31-,32-,33-,34?,35+,38+,45-,47-;24-,25-,26?,27+,29+,36-/m11/s1
• InChIKey: YGONWLBWFHFQHR-XGUNGXJYSA-N
• XLogP: 12.64
• TPSA: 257.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.10
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide (CID 123887117) is (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCC1N(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(C)CC1.CN(C)C1CCCC[C@H]1C(=O)N[C@H](C(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)O)C(C)(C)C21CCC1)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide?

The InChIKey is YGONWLBWFHFQHR-XGUNGXJYSA-N. The full InChI is InChI=1S/C47H76N4O7S.C36H59N3O5/c1-10-31-26-45(31,41(56)49-59(57,58)44(7)23-24-44)28-37(53)35-27-47(43(5,6)46(47)21-16-22-46)29-51(35)40(55)33(42(2,3)4)25-36(52)38(30-17-12-11-13-18-30)48-39(54)32-19-14-15-20-34(32)50(8)9;1-33(2,3)25(31(42)39-22-36(21-27(39)32(43)44)34(4,5)35(36)18-13-19-35)20-28(40)29(23-14-9-8-10-15-23)37-30(41)24-16-11-12-17-26(24)38(6)7/h30-35,38H,10-29H2,1-9H3,(H,48,54)(H,49,56);23-27,29H,8-22H2,1-7H3,(H,37,41)(H,43,44)/t31-,32-,33-,34?,35+,38+,45-,47-;24-,25-,26?,27+,29+,36-/m11/s1.

What are the key properties of (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide?

(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide has a molecular weight of 1455.10 g/mol, XLogP of 12.64, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(1R)-2-(dimethylamino)cyclohexanecarbonyl]amino]-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;(1R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-2-(dimethylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 123887117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).