2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

About 2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 59061465) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name	2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID	59061465
Molecular Formula	C27H34N6O4
Molecular Weight	506.61 g/mol
Exact Mass	506.26
IUPAC Name	2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILES	CN1Cc2cc(C(=O)N(CCCCCCN)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChI	InChI=1S/C27H34N6O4/c1-32-16-19-14-18(10-11-20(19)29-23(27(32)37)15-25(34)35)26(36)33(13-7-3-2-6-12-28)17-24-30-21-8-4-5-9-22(21)31-24/h4-5,8-11,14,23,29H,2-3,6-7,12-13,15-17,28H2,1H3,(H,30,31)(H,34,35)/t23-/m0/s1
InChIKey	SOTWZNLVHWJMLS-QHCPKHFHSA-N
XLogP	2.95
TPSA	144.65 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The IUPAC name of 2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 59061465) is 2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C(=O)N(CCCCCCN)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O.

What is the InChIKey of 2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The InChIKey is SOTWZNLVHWJMLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-32-16-19-14-18(10-11-20(19)29-23(27(32)37)15-25(34)35)26(36)33(13-7-3-2-6-12-28)17-24-30-21-8-4-5-9-22(21)31-24/h4-5,8-11,14,23,29H,2-3,6-7,12-13,15-17,28H2,1H3,(H,30,31)(H,34,35)/t23-/m0/s1.

What are the key properties of 2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 506.61 g/mol, XLogP of 2.95, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 59061465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).