N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide

C31H42N4O3S — CID 10166155

IUPACN-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C31H42N4O3S/c1-21(2)18-27(28(36)20-35-17-9-12-22-10-4-5-11-23(22)19-35)34-29(37)24-13-6-7-15-26(24)33-30(38)25-14-8-16-32-31(25)39-3/h4-5,8,10-11,14,16,21,24,26-27H,6-7,9,12-13,15,17-20H2,1-3H3,(H,33,38)(H,34,37)/t24-,26+,27+/m1/s1
InChIKeyNJJAZVVLMMBUBZ-STXQHDJLSA-N
MW550.77 g/mol
LogP4.64
Rot. Bonds10

About N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 10166155) has the molecular formula C31H42N4O3S and a molecular weight of 550.77 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID10166155
Molecular FormulaC31H42N4O3S
Molecular Weight550.77 g/mol
Exact Mass550.30
IUPAC NameN-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C31H42N4O3S/c1-21(2)18-27(28(36)20-35-17-9-12-22-10-4-5-11-23(22)19-35)34-29(37)24-13-6-7-15-26(24)33-30(38)25-14-8-16-32-31(25)39-3/h4-5,8,10-11,14,16,21,24,26-27H,6-7,9,12-13,15,17-20H2,1-3H3,(H,33,38)(H,34,37)/t24-,26+,27+/m1/s1
InChIKeyNJJAZVVLMMBUBZ-STXQHDJLSA-N
XLogP4.64
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.77
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide (CID 10166155) is N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CN1CCCc2ccccc2C1.
What is the InChIKey of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is NJJAZVVLMMBUBZ-STXQHDJLSA-N. The full InChI is InChI=1S/C31H42N4O3S/c1-21(2)18-27(28(36)20-35-17-9-12-22-10-4-5-11-23(22)19-35)34-29(37)24-13-6-7-15-26(24)33-30(38)25-14-8-16-32-31(25)39-3/h4-5,8,10-11,14,16,21,24,26-27H,6-7,9,12-13,15,17-20H2,1-3H3,(H,33,38)(H,34,37)/t24-,26+,27+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 550.77 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 10166155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).