N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide

C24H32N4O6S — CID 10118049

IUPACN-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C24H32N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t16-,17+,18+/m1/s1
InChIKeyLBCGIKORTZAZTM-SQNIBIBYSA-N
MW504.61 g/mol
LogP2.14
Rot. Bonds7

About N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide

N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide (PubChem CID 10118049) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide
PubChem CID10118049
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC NameN-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C24H32N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t16-,17+,18+/m1/s1
InChIKeyLBCGIKORTZAZTM-SQNIBIBYSA-N
XLogP2.14
TPSA138.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide (CID 10118049) is N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide is C[C@@H]1CC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide?
The InChIKey is LBCGIKORTZAZTM-SQNIBIBYSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-16-10-11-17(19(29)15-28(16)35(32,33)21-9-5-6-12-25-21)26-22(30)18(14-24(2,3)4)27-23(31)20-8-7-13-34-20/h5-9,12-13,16-18H,10-11,14-15H2,1-4H3,(H,26,30)(H,27,31)/t16-,17+,18+/m1/s1.
What are the key properties of N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide?
N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 10118049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).