4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid

C29H26N4O4 — CID 15227530

IUPAC4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid
SMILESCN1C(=O)[C@@H](NC(=O)c2cc3ccccc3n2CCCC(=O)O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H26N4O4/c1-32-23-15-8-6-13-21(23)26(19-10-3-2-4-11-19)30-27(29(32)37)31-28(36)24-18-20-12-5-7-14-22(20)33(24)17-9-16-25(34)35/h2-8,10-15,18,27H,9,16-17H2,1H3,(H,31,36)(H,34,35)/t27-/m1/s1
InChIKeyBXTBCYPYHFHXKI-HHHXNRCGSA-N
MW494.55 g/mol
LogP4.08
Rot. Bonds7

About 4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid

4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid (PubChem CID 15227530) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid
PubChem CID15227530
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid
SMILESCN1C(=O)[C@@H](NC(=O)c2cc3ccccc3n2CCCC(=O)O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H26N4O4/c1-32-23-15-8-6-13-21(23)26(19-10-3-2-4-11-19)30-27(29(32)37)31-28(36)24-18-20-12-5-7-14-22(20)33(24)17-9-16-25(34)35/h2-8,10-15,18,27H,9,16-17H2,1H3,(H,31,36)(H,34,35)/t27-/m1/s1
InChIKeyBXTBCYPYHFHXKI-HHHXNRCGSA-N
XLogP4.08
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid (CID 15227530) is 4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid is CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3n2CCCC(=O)O)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid?
The InChIKey is BXTBCYPYHFHXKI-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-32-23-15-8-6-13-21(23)26(19-10-3-2-4-11-19)30-27(29(32)37)31-28(36)24-18-20-12-5-7-14-22(20)33(24)17-9-16-25(34)35/h2-8,10-15,18,27H,9,16-17H2,1H3,(H,31,36)(H,34,35)/t27-/m1/s1.
What are the key properties of 4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid?
4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid has a molecular weight of 494.55 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 15227530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).