2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C30H33N5O5 — CID 21345314

About 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 21345314) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• PubChem CID: 21345314
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• SMILES: C[C@H](N)C(=O)NCc1ccc(NC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
• InChI: InChI=1S/C30H33N5O5/c1-19(31)28(38)32-17-21-7-11-24(12-8-21)33-29(39)22-9-10-23-18-35(14-13-20-5-3-2-4-6-20)30(40)26(16-27(36)37)34-25(23)15-22/h2-12,15,19,26,34H,13-14,16-18,31H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t19-,26+/m0/s1
• InChIKey: DGHSNFLHKCQURC-AFMDSPMNSA-N
• XLogP: 2.74
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The IUPAC name of 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 21345314) is 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is C[C@H](N)C(=O)NCc1ccc(NC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1.

What is the InChIKey of 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The InChIKey is DGHSNFLHKCQURC-AFMDSPMNSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-19(31)28(38)32-17-21-7-11-24(12-8-21)33-29(39)22-9-10-23-18-35(14-13-20-5-3-2-4-6-20)30(40)26(16-27(36)37)34-25(23)15-22/h2-12,15,19,26,34H,13-14,16-18,31H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t19-,26+/m0/s1.

What are the key properties of 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 543.62 g/mol, XLogP of 2.74, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 21345314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).