(3R)-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-3-carboxamide

C44H72N4O7S — CID 58509971

About (3R)-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-3-carboxamide

(3R)-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-3-carboxamide (PubChem CID 58509971) has the molecular formula C44H72N4O7S and a molecular weight of 801.15 g/mol. Its IUPAC name is (3R)-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-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-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-3-carboxamide
• PubChem CID: 58509971
• Molecular Formula: C44H72N4O7S
• Molecular Weight: 801.15 g/mol
• Exact Mass: 800.51
• IUPAC Name: (3R)-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-3-carboxamide
• SMILES: CCN1CCC[C@@H](C(=O)N[C@H](C(=O)C[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)C[C@@H](CC2CCC2)C(=O)NS(=O)(=O)C2CC2)C(C)(C)C32CCC2)C(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C44H72N4O7S/c1-10-47-21-12-16-29(26-47)37(51)45-36(41(5,6)7)35(50)24-32(40(2,3)4)39(53)48-27-44(42(8,9)43(44)19-13-20-43)25-33(48)34(49)23-30(22-28-14-11-15-28)38(52)46-56(54,55)31-17-18-31/h28-33,36H,10-27H2,1-9H3,(H,45,51)(H,46,52)/t29-,30-,32-,33+,36-,44-/m1/s1
• InChIKey: WXBMFHXFHHVTCF-FTUHBPGQSA-N
• XLogP: 6.04
• 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	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-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-3-carboxamide?

The IUPAC name of (3R)-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-3-carboxamide (CID 58509971) is (3R)-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-3-carboxamide.

What is the SMILES notation for (3R)-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-3-carboxamide?

The canonical SMILES for (3R)-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-3-carboxamide is CCN1CCC[C@@H](C(=O)N[C@H](C(=O)C[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)C[C@@H](CC2CCC2)C(=O)NS(=O)(=O)C2CC2)C(C)(C)C32CCC2)C(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of (3R)-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-3-carboxamide?

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

What are the key properties of (3R)-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-3-carboxamide?

(3R)-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-3-carboxamide has a molecular weight of 801.15 g/mol, XLogP of 6.04, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-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-3-carboxamide is sourced from PubChem (CID 58509971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).