(2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide

C24H33ClN4O3 — CID 122184831

IUPAC(2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide
SMILESC[C@H](NC(=O)[C@@H](N)c1cccc(Cl)c1)C(=O)N[C@H]1CC=C[C@H](C2CCCCC2)N(C)C1=O
InChIInChI=1S/C24H33ClN4O3/c1-15(27-23(31)21(26)17-10-6-11-18(25)14-17)22(30)28-19-12-7-13-20(29(2)24(19)32)16-8-4-3-5-9-16/h6-7,10-11,13-16,19-21H,3-5,8-9,12,26H2,1-2H3,(H,27,31)(H,28,30)/t15-,19-,20+,21-/m0/s1
InChIKeyQGZSTDAFYHUSPU-KQLYMOGASA-N
MW461.01 g/mol
LogP2.70
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide

(2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide (PubChem CID 122184831) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide
PubChem CID122184831
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Name(2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide
SMILESC[C@H](NC(=O)[C@@H](N)c1cccc(Cl)c1)C(=O)N[C@H]1CC=C[C@H](C2CCCCC2)N(C)C1=O
InChIInChI=1S/C24H33ClN4O3/c1-15(27-23(31)21(26)17-10-6-11-18(25)14-17)22(30)28-19-12-7-13-20(29(2)24(19)32)16-8-4-3-5-9-16/h6-7,10-11,13-16,19-21H,3-5,8-9,12,26H2,1-2H3,(H,27,31)(H,28,30)/t15-,19-,20+,21-/m0/s1
InChIKeyQGZSTDAFYHUSPU-KQLYMOGASA-N
XLogP2.70
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide (CID 122184831) is (2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide is C[C@H](NC(=O)[C@@H](N)c1cccc(Cl)c1)C(=O)N[C@H]1CC=C[C@H](C2CCCCC2)N(C)C1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide?
The InChIKey is QGZSTDAFYHUSPU-KQLYMOGASA-N. The full InChI is InChI=1S/C24H33ClN4O3/c1-15(27-23(31)21(26)17-10-6-11-18(25)14-17)22(30)28-19-12-7-13-20(29(2)24(19)32)16-8-4-3-5-9-16/h6-7,10-11,13-16,19-21H,3-5,8-9,12,26H2,1-2H3,(H,27,31)(H,28,30)/t15-,19-,20+,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide?
(2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide has a molecular weight of 461.01 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-2-(3-chlorophenyl)acetyl]amino]-N-[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]propanamide is sourced from PubChem (CID 122184831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).