(2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide

C44H72N4O7S — CID 58509908

About (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide

(2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide (PubChem CID 58509908) has the molecular formula C44H72N4O7S and a molecular weight of 801.15 g/mol. Its IUPAC name is (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide
• PubChem CID: 58509908
• Molecular Formula: C44H72N4O7S
• Molecular Weight: 801.15 g/mol
• Exact Mass: 800.51
• IUPAC Name: (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide
• SMILES: CCN1CCCC[C@H]1C(=O)N[C@H](C(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C21CCC1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C44H72N4O7S/c1-10-47-22-12-11-17-32(47)38(52)45-36(41(5,6)7)35(50)25-31(40(2,3)4)39(53)48-27-44(42(8,9)43(44)20-14-21-43)26-33(48)34(49)24-29(23-28-15-13-16-28)37(51)46-56(54,55)30-18-19-30/h28-33,36H,10-27H2,1-9H3,(H,45,52)(H,46,51)/t29?,31-,32+,33+,36-,44-/m1/s1
• InChIKey: OUYMENBWWJLYPY-BFIXUAQBSA-N
• XLogP: 6.18
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.15
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide (CID 58509908) is (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide is CCN1CCCC[C@H]1C(=O)N[C@H](C(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)CC(CC1CCC1)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C21CCC1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide?

The InChIKey is OUYMENBWWJLYPY-BFIXUAQBSA-N. The full InChI is InChI=1S/C44H72N4O7S/c1-10-47-22-12-11-17-32(47)38(52)45-36(41(5,6)7)35(50)25-31(40(2,3)4)39(53)48-27-44(42(8,9)43(44)20-14-21-43)26-33(48)34(49)24-29(23-28-15-13-16-28)37(51)46-56(54,55)30-18-19-30/h28-33,36H,10-27H2,1-9H3,(H,45,52)(H,46,51)/t29?,31-,32+,33+,36-,44-/m1/s1.

What are the key properties of (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide?

(2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide has a molecular weight of 801.15 g/mol, XLogP of 6.18, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide is sourced from PubChem (CID 58509908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).