(3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one

C30H34N4O4 — CID 154069397

About (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one

(3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one (PubChem CID 154069397) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
• PubChem CID: 154069397
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
• SMILES: Cc1noc(C)c1CC[C@H](O)[C@@H](CC1CC1)C(=O)[C@]1(N)N=C(c2ccccc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C30H34N4O4/c1-18-22(19(2)38-33-18)15-16-26(35)24(17-20-13-14-20)28(36)30(31)29(37)34(3)25-12-8-7-11-23(25)27(32-30)21-9-5-4-6-10-21/h4-12,20,24,26,35H,13-17,31H2,1-3H3/t24-,26+,30+/m1/s1
• InChIKey: SZYABELBSYAENT-QVNGGLPSSA-N
• XLogP: 3.74
• TPSA: 122.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one (CID 154069397) is (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one is Cc1noc(C)c1CC[C@H](O)[C@@H](CC1CC1)C(=O)[C@]1(N)N=C(c2ccccc2)c2ccccc2N(C)C1=O.

What is the InChIKey of (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?

The InChIKey is SZYABELBSYAENT-QVNGGLPSSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-18-22(19(2)38-33-18)15-16-26(35)24(17-20-13-14-20)28(36)30(31)29(37)34(3)25-12-8-7-11-23(25)27(32-30)21-9-5-4-6-10-21/h4-12,20,24,26,35H,13-17,31H2,1-3H3/t24-,26+,30+/m1/s1.

What are the key properties of (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?

(3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one has a molecular weight of 514.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 154069397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).