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

C26H39N5O6S — CID 10392779

IUPACN-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C26H39N5O6S/c1-19-9-11-21(23(32)18-31(19)38(35,36)24-8-4-5-13-27-24)28-25(33)22(12-10-20-6-2-3-7-20)29-26(34)30-14-16-37-17-15-30/h4-5,8,13,19-22H,2-3,6-7,9-12,14-18H2,1H3,(H,28,33)(H,29,34)/t19-,21+,22+/m1/s1
InChIKeyBFGMUSWYFUOFKU-HJNYFJLDSA-N
MW549.69 g/mol
LogP1.69
Rot. Bonds8

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

N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide (PubChem CID 10392779) has the molecular formula C26H39N5O6S and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide
PubChem CID10392779
Molecular FormulaC26H39N5O6S
Molecular Weight549.69 g/mol
Exact Mass549.26
IUPAC NameN-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C26H39N5O6S/c1-19-9-11-21(23(32)18-31(19)38(35,36)24-8-4-5-13-27-24)28-25(33)22(12-10-20-6-2-3-7-20)29-26(34)30-14-16-37-17-15-30/h4-5,8,13,19-22H,2-3,6-7,9-12,14-18H2,1H3,(H,28,33)(H,29,34)/t19-,21+,22+/m1/s1
InChIKeyBFGMUSWYFUOFKU-HJNYFJLDSA-N
XLogP1.69
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide (CID 10392779) is N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide is C[C@@H]1CC[C@H](NC(=O)[C@H](CCC2CCCC2)NC(=O)N2CCOCC2)C(=O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The InChIKey is BFGMUSWYFUOFKU-HJNYFJLDSA-N. The full InChI is InChI=1S/C26H39N5O6S/c1-19-9-11-21(23(32)18-31(19)38(35,36)24-8-4-5-13-27-24)28-25(33)22(12-10-20-6-2-3-7-20)29-26(34)30-14-16-37-17-15-30/h4-5,8,13,19-22H,2-3,6-7,9-12,14-18H2,1H3,(H,28,33)(H,29,34)/t19-,21+,22+/m1/s1.
What are the key properties of N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide?
N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide has a molecular weight of 549.69 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 10392779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).