N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide

C22H30N4O5 — CID 69270505

About N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide

N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide (PubChem CID 69270505) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide
• PubChem CID: 69270505
• Molecular Formula: C22H30N4O5
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.22
• IUPAC Name: N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide
• SMILES: C[C@@H](O)[C@H](NC(=O)CC1CCCC1)C(=O)C1(N)C(=O)N(C)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C22H30N4O5/c1-13(27)18(24-17(28)12-14-8-4-5-9-14)19(29)22(23)20(30)25(2)15-10-6-7-11-16(15)26(3)21(22)31/h6-7,10-11,13-14,18,27H,4-5,8-9,12,23H2,1-3H3,(H,24,28)/t13-,18+/m1/s1
• InChIKey: LWGPRGQHPXZERP-ACJLOTCBSA-N
• XLogP: 0.34
• TPSA: 133.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide?

The IUPAC name of N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide (CID 69270505) is N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide?

The canonical SMILES for N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide is C[C@@H](O)[C@H](NC(=O)CC1CCCC1)C(=O)C1(N)C(=O)N(C)c2ccccc2N(C)C1=O.

What is the InChIKey of N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide?

The InChIKey is LWGPRGQHPXZERP-ACJLOTCBSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-13(27)18(24-17(28)12-14-8-4-5-9-14)19(29)22(23)20(30)25(2)15-10-6-7-11-16(15)26(3)21(22)31/h6-7,10-11,13-14,18,27H,4-5,8-9,12,23H2,1-3H3,(H,24,28)/t13-,18+/m1/s1.

What are the key properties of N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide?

N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide has a molecular weight of 430.51 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide is sourced from PubChem (CID 69270505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).