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

C19H32N4O3 — CID 122184829

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

(2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 122184829) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide
• PubChem CID: 122184829
• Molecular Formula: C19H32N4O3
• Molecular Weight: 364.49 g/mol
• Exact Mass: 364.25
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide
• SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1CC=C[C@H](C2CCCCC2)N(C)C1=O
• InChI: InChI=1S/C19H32N4O3/c1-12(20)17(24)21-13(2)18(25)22-15-10-7-11-16(23(3)19(15)26)14-8-5-4-6-9-14/h7,11-16H,4-6,8-10,20H2,1-3H3,(H,21,24)(H,22,25)/t12-,13-,15-,16+/m0/s1
• InChIKey: BQUKJBQDNIJTBG-DARAHFNDSA-N
• XLogP: 0.69
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.49
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide (CID 122184829) is (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide is C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1CC=C[C@H](C2CCCCC2)N(C)C1=O.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide?

The InChIKey is BQUKJBQDNIJTBG-DARAHFNDSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-12(20)17(24)21-13(2)18(25)22-15-10-7-11-16(23(3)19(15)26)14-8-5-4-6-9-14/h7,11-16H,4-6,8-10,20H2,1-3H3,(H,21,24)(H,22,25)/t12-,13-,15-,16+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide?

(2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 364.49 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[[(2S,6S)-2-cyclohexyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 122184829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).