(2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid

C45H71N3O6 — CID 158910712

About (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid

(2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid (PubChem CID 158910712) has the molecular formula C45H71N3O6 and a molecular weight of 750.08 g/mol. Its IUPAC name is (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid
• PubChem CID: 158910712
• Molecular Formula: C45H71N3O6
• Molecular Weight: 750.08 g/mol
• Exact Mass: 749.53
• IUPAC Name: (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid
• SMILES: CC(C)(C)[C@H](NC(=O)[C@H]1CCCN(C2CCC2)C1)C(=O)C[C@@H](C(=O)N1C[C@@]2(C[C@H]1C(=O)C[C@H](CC1CCC1)C(=O)O)C(C)(C)C21CCC1)C1CCCCC1
• InChI: InChI=1S/C45H71N3O6/c1-42(2,3)38(46-39(51)31-17-11-22-47(27-31)33-18-10-19-33)37(50)25-34(30-15-7-6-8-16-30)40(52)48-28-45(43(4,5)44(45)20-12-21-44)26-35(48)36(49)24-32(41(53)54)23-29-13-9-14-29/h29-35,38H,6-28H2,1-5H3,(H,46,51)(H,53,54)/t31-,32-,34+,35-,38+,45-/m0/s1
• InChIKey: JGPLFJYGZNQYCE-HKVWYNMSSA-N
• XLogP: 7.59
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.08
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid (CID 158910712) is (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid is CC(C)(C)[C@H](NC(=O)[C@H]1CCCN(C2CCC2)C1)C(=O)C[C@@H](C(=O)N1C[C@@]2(C[C@H]1C(=O)C[C@H](CC1CCC1)C(=O)O)C(C)(C)C21CCC1)C1CCCCC1.

What is the InChIKey of (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid?

The InChIKey is JGPLFJYGZNQYCE-HKVWYNMSSA-N. The full InChI is InChI=1S/C45H71N3O6/c1-42(2,3)38(46-39(51)31-17-11-22-47(27-31)33-18-10-19-33)37(50)25-34(30-15-7-6-8-16-30)40(52)48-28-45(43(4,5)44(45)20-12-21-44)26-35(48)36(49)24-32(41(53)54)23-29-13-9-14-29/h29-35,38H,6-28H2,1-5H3,(H,46,51)(H,53,54)/t31-,32-,34+,35-,38+,45-/m0/s1.

What are the key properties of (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid?

(2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid has a molecular weight of 750.08 g/mol, XLogP of 7.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyclobutylmethyl)-4-[(5S,8S)-7-[(2R,5S)-5-[[(3S)-1-cyclobutylpiperidine-3-carbonyl]amino]-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-4-oxobutanoic acid is sourced from PubChem (CID 158910712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).