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

C27H36N4O6S — CID 10482525

IUPACN-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C27H36N4O6S/c1-19-13-14-21(23(32)18-31(19)38(35,36)25-12-6-7-15-28-25)29-26(33)22(17-20-9-4-2-3-5-10-20)30-27(34)24-11-8-16-37-24/h6-8,11-12,15-16,19-22H,2-5,9-10,13-14,17-18H2,1H3,(H,29,33)(H,30,34)/t19-,21+,22+/m1/s1
InChIKeyZXZJJTNSWFRIRU-HJNYFJLDSA-N
MW544.67 g/mol
LogP3.06
Rot. Bonds8

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

N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 10482525) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
PubChem CID10482525
Molecular FormulaC27H36N4O6S
Molecular Weight544.67 g/mol
Exact Mass544.24
IUPAC NameN-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C27H36N4O6S/c1-19-13-14-21(23(32)18-31(19)38(35,36)25-12-6-7-15-28-25)29-26(33)22(17-20-9-4-2-3-5-10-20)30-27(34)24-11-8-16-37-24/h6-8,11-12,15-16,19-22H,2-5,9-10,13-14,17-18H2,1H3,(H,29,33)(H,30,34)/t19-,21+,22+/m1/s1
InChIKeyZXZJJTNSWFRIRU-HJNYFJLDSA-N
XLogP3.06
TPSA138.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (CID 10482525) is N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide is C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
The InChIKey is ZXZJJTNSWFRIRU-HJNYFJLDSA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-19-13-14-21(23(32)18-31(19)38(35,36)25-12-6-7-15-28-25)29-26(33)22(17-20-9-4-2-3-5-10-20)30-27(34)24-11-8-16-37-24/h6-8,11-12,15-16,19-22H,2-5,9-10,13-14,17-18H2,1H3,(H,29,33)(H,30,34)/t19-,21+,22+/m1/s1.
What are the key properties of N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide has a molecular weight of 544.67 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cycloheptyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 10482525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).