bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C179H286N16O25 — CID 159085788

About bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 159085788) has the molecular formula C179H286N16O25 and a molecular weight of 3062.34 g/mol. Its IUPAC name is bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 159085788
• Molecular Formula: C179H286N16O25
• Molecular Weight: 3062.34 g/mol
• Exact Mass: 3060.16
• IUPAC Name: bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1CCN1C(C)(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)CC1CC1.CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1CCN1C(C)(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)CC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/2C46H73N3O6.C44H71N5O7.C43H69N5O6/c2*1-10-15-31(39(53)37(52)24-29-18-19-29)25-35(50)34-27-46(44(8,9)45(46)21-14-22-45)28-48(34)41(55)32(42(2,3)4)26-36(51)38(30-16-12-11-13-17-30)47-40(54)33-20-23-49(33)43(5,6)7;1-9-14-31(36(52)39(55)45-28-17-18-28)46-38(54)33-23-44(42(7,8)43(44)19-13-20-43)25-49(33)40(56)30(41(4,5)6)22-34(51)35(27-15-11-10-12-16-27)47-37(53)32-21-29(50)24-48(32)26(2)3;1-9-14-30(35(50)38(53)44-28-17-18-28)45-37(52)32-24-43(41(7,8)42(43)20-13-21-42)25-48(32)39(54)29(40(4,5)6)23-33(49)34(27-15-11-10-12-16-27)46-36(51)31-19-22-47(31)26(2)3/h2*29-34,38H,10-28H2,1-9H3,(H,47,54);26-33,35,50H,9-25H2,1-8H3,(H,45,55)(H,46,54)(H,47,53);26-32,34H,9-25H2,1-8H3,(H,44,53)(H,45,52)(H,46,51)/t2*31?,32-,33?,34+,38+,46-;29-,30-,31+,32+,33+,35+,44-;29-,30+,31+,32+,34+,43-/m1111/s1
• InChIKey: KBKVLWYEWVAHIM-HMVVNLKNSA-N
• XLogP: 24.85
• TPSA: 552.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 62
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3062.34
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 159085788) is bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1CCN1C(C)(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)CC1CC1.CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1CCN1C(C)(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)CC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is KBKVLWYEWVAHIM-HMVVNLKNSA-N. The full InChI is InChI=1S/2C46H73N3O6.C44H71N5O7.C43H69N5O6/c2*1-10-15-31(39(53)37(52)24-29-18-19-29)25-35(50)34-27-46(44(8,9)45(46)21-14-22-45)28-48(34)41(55)32(42(2,3)4)26-36(51)38(30-16-12-11-13-17-30)47-40(54)33-20-23-49(33)43(5,6)7;1-9-14-31(36(52)39(55)45-28-17-18-28)46-38(54)33-23-44(42(7,8)43(44)19-13-20-43)25-49(33)40(56)30(41(4,5)6)22-34(51)35(27-15-11-10-12-16-27)47-37(53)32-21-29(50)24-48(32)26(2)3;1-9-14-30(35(50)38(53)44-28-17-18-28)45-37(52)32-24-43(41(7,8)42(43)20-13-21-42)25-48(32)39(54)29(40(4,5)6)23-33(49)34(27-15-11-10-12-16-27)46-36(51)31-19-22-47(31)26(2)3/h2*29-34,38H,10-28H2,1-9H3,(H,47,54);26-33,35,50H,9-25H2,1-8H3,(H,45,55)(H,46,54)(H,47,53);26-32,34H,9-25H2,1-8H3,(H,44,53)(H,45,52)(H,46,51)/t2*31?,32-,33?,34+,38+,46-;29-,30-,31+,32+,33+,35+,44-;29-,30+,31+,32+,34+,43-/m1111/s1.

What are the key properties of bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 3062.34 g/mol, XLogP of 24.85, 62 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-tert-butyl-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]azetidine-2-carboxamide);(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-[[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidine-2-carbonyl]amino]-4-oxopentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-[[(2S)-1-propan-2-ylazetidine-2-carbonyl]amino]pentanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 159085788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).