(2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide

C30H28F2N4O4 — CID 21050683

About (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide

(2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide (PubChem CID 21050683) has the molecular formula C30H28F2N4O4 and a molecular weight of 546.57 g/mol. Its IUPAC name is (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide
• PubChem CID: 21050683
• Molecular Formula: C30H28F2N4O4
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.21
• IUPAC Name: (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide
• SMILES: COc1ccc(C2=N[C@H](NC(=O)[C@H](Cc3ccc(F)c(F)c3)C3CC3)C(=O)N(CC(N)=O)c3ccccc32)cc1
• InChI: InChI=1S/C30H28F2N4O4/c1-40-20-11-9-19(10-12-20)27-21-4-2-3-5-25(21)36(16-26(33)37)30(39)28(34-27)35-29(38)22(18-7-8-18)14-17-6-13-23(31)24(32)15-17/h2-6,9-13,15,18,22,28H,7-8,14,16H2,1H3,(H2,33,37)(H,35,38)/t22-,28-/m1/s1
• InChIKey: DGXSDSVRHGAMEK-SKCUWOTOSA-N
• XLogP: 3.35
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide?

The IUPAC name of (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide (CID 21050683) is (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide.

What is the SMILES notation for (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide?

The canonical SMILES for (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide is COc1ccc(C2=N[C@H](NC(=O)[C@H](Cc3ccc(F)c(F)c3)C3CC3)C(=O)N(CC(N)=O)c3ccccc32)cc1.

What is the InChIKey of (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide?

The InChIKey is DGXSDSVRHGAMEK-SKCUWOTOSA-N. The full InChI is InChI=1S/C30H28F2N4O4/c1-40-20-11-9-19(10-12-20)27-21-4-2-3-5-25(21)36(16-26(33)37)30(39)28(34-27)35-29(38)22(18-7-8-18)14-17-6-13-23(31)24(32)15-17/h2-6,9-13,15,18,22,28H,7-8,14,16H2,1H3,(H2,33,37)(H,35,38)/t22-,28-/m1/s1.

What are the key properties of (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide?

(2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide has a molecular weight of 546.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S)-1-(2-amino-2-oxoethyl)-5-(4-methoxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-cyclopropyl-3-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 21050683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).