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

C28H33N5O5S — CID 10302818

IUPACN-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C28H33N5O5S/c1-18(2)14-24(32-27(35)21-15-20-8-4-5-9-22(20)30-16-21)28(36)31-23-12-11-19(3)33(17-25(23)34)39(37,38)26-10-6-7-13-29-26/h4-10,13,15-16,18-19,23-24H,11-12,14,17H2,1-3H3,(H,31,36)(H,32,35)/t19-,23+,24+/m1/s1
InChIKeyTUCHPHMJJDUWLH-YGOYIFOWSA-N
MW551.67 g/mol
LogP2.70
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]quinoline-3-carboxamide

N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-3-carboxamide (PubChem CID 10302818) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 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]quinoline-3-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]quinoline-3-carboxamide
PubChem CID10302818
Molecular FormulaC28H33N5O5S
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC NameN-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C28H33N5O5S/c1-18(2)14-24(32-27(35)21-15-20-8-4-5-9-22(20)30-16-21)28(36)31-23-12-11-19(3)33(17-25(23)34)39(37,38)26-10-6-7-13-29-26/h4-10,13,15-16,18-19,23-24H,11-12,14,17H2,1-3H3,(H,31,36)(H,32,35)/t19-,23+,24+/m1/s1
InChIKeyTUCHPHMJJDUWLH-YGOYIFOWSA-N
XLogP2.70
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 52.70
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]quinoline-3-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]quinoline-3-carboxamide (CID 10302818) is N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-3-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]quinoline-3-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]quinoline-3-carboxamide is CC(C)C[C@H](NC(=O)c1cnc2ccccc2c1)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]quinoline-3-carboxamide?
The InChIKey is TUCHPHMJJDUWLH-YGOYIFOWSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-18(2)14-24(32-27(35)21-15-20-8-4-5-9-22(20)30-16-21)28(36)31-23-12-11-19(3)33(17-25(23)34)39(37,38)26-10-6-7-13-29-26/h4-10,13,15-16,18-19,23-24H,11-12,14,17H2,1-3H3,(H,31,36)(H,32,35)/t19-,23+,24+/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]quinoline-3-carboxamide?
N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-3-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 2.70, 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]quinoline-3-carboxamide is sourced from PubChem (CID 10302818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).