(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C30H30ClN5O5 — CID 118077233

About (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 118077233) has the molecular formula C30H30ClN5O5 and a molecular weight of 576.05 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 118077233
• Molecular Formula: C30H30ClN5O5
• Molecular Weight: 576.05 g/mol
• Exact Mass: 575.19
• IUPAC Name: (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C30H29N5O5.ClH/c1-18(31-3)28(37)32-24-17-34(29(38)21-14-12-20(13-15-21)19(2)36)25-9-5-6-10-26(25)35(30(24)39)16-23-22-8-4-7-11-27(22)40-33-23;/h4-15,18,24,31H,16-17H2,1-3H3,(H,32,37);1H/t18-,24-;/m0./s1
• InChIKey: RQAMNIMEQXJJSH-GZAZCRCBSA-N
• XLogP: 3.74
• TPSA: 124.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.05
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 118077233) is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3ccccc23)C1=O.Cl.

What is the InChIKey of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is RQAMNIMEQXJJSH-GZAZCRCBSA-N. The full InChI is InChI=1S/C30H29N5O5.ClH/c1-18(31-3)28(37)32-24-17-34(29(38)21-14-12-20(13-15-21)19(2)36)25-9-5-6-10-26(25)35(30(24)39)16-23-22-8-4-7-11-27(22)40-33-23;/h4-15,18,24,31H,16-17H2,1-3H3,(H,32,37);1H/t18-,24-;/m0./s1.

What are the key properties of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 576.05 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 118077233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).