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

C23H30N4O6S — CID 56670150

IUPACN-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C23H30N4O6S/c1-15(2)13-18(26-23(30)20-7-6-12-33-20)22(29)25-17-10-9-16(3)27(14-19(17)28)34(31,32)21-8-4-5-11-24-21/h4-8,11-12,15-18H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,18+/m1/s1
InChIKeyJOBQWEVUTRQKOK-SQNIBIBYSA-N
MW490.58 g/mol
LogP1.75
Rot. Bonds8

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

N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide (PubChem CID 56670150) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[(2S)-4-methyl-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-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide
PubChem CID56670150
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC NameN-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C23H30N4O6S/c1-15(2)13-18(26-23(30)20-7-6-12-33-20)22(29)25-17-10-9-16(3)27(14-19(17)28)34(31,32)21-8-4-5-11-24-21/h4-8,11-12,15-18H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,18+/m1/s1
InChIKeyJOBQWEVUTRQKOK-SQNIBIBYSA-N
XLogP1.75
TPSA138.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-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-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide (CID 56670150) is N-[(2S)-4-methyl-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-methyl-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-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide is CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide?
The InChIKey is JOBQWEVUTRQKOK-SQNIBIBYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-15(2)13-18(26-23(30)20-7-6-12-33-20)22(29)25-17-10-9-16(3)27(14-19(17)28)34(31,32)21-8-4-5-11-24-21/h4-8,11-12,15-18H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,18+/m1/s1.
What are the key properties of N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide?
N-[(2S)-4-methyl-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 490.58 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-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 56670150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).