methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C32H40N6O5 — CID 59054804

IUPACmethyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCC[C@H](C)C(=O)NCCCN1Cc2cc(C(=O)N(Cc3ccccc3)Cc3ncc[nH]3)ccc2N[C@H](CC(=O)OC)C1=O
InChIInChI=1S/C32H40N6O5/c1-4-22(2)30(40)35-13-8-16-37-20-25-17-24(11-12-26(25)36-27(32(37)42)18-29(39)43-3)31(41)38(21-28-33-14-15-34-28)19-23-9-6-5-7-10-23/h5-7,9-12,14-15,17,22,27,36H,4,8,13,16,18-21H2,1-3H3,(H,33,34)(H,35,40)/t22-,27+/m0/s1
InChIKeyFRNZGVNZRDBANS-WXVAWEFUSA-N
MW588.71 g/mol
LogP3.49
Rot. Bonds13

About methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 59054804) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
PubChem CID59054804
Molecular FormulaC32H40N6O5
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Namemethyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCC[C@H](C)C(=O)NCCCN1Cc2cc(C(=O)N(Cc3ccccc3)Cc3ncc[nH]3)ccc2N[C@H](CC(=O)OC)C1=O
InChIInChI=1S/C32H40N6O5/c1-4-22(2)30(40)35-13-8-16-37-20-25-17-24(11-12-26(25)36-27(32(37)42)18-29(39)43-3)31(41)38(21-28-33-14-15-34-28)19-23-9-6-5-7-10-23/h5-7,9-12,14-15,17,22,27,36H,4,8,13,16,18-21H2,1-3H3,(H,33,34)(H,35,40)/t22-,27+/m0/s1
InChIKeyFRNZGVNZRDBANS-WXVAWEFUSA-N
XLogP3.49
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 59054804) is methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is CC[C@H](C)C(=O)NCCCN1Cc2cc(C(=O)N(Cc3ccccc3)Cc3ncc[nH]3)ccc2N[C@H](CC(=O)OC)C1=O.
What is the InChIKey of methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The InChIKey is FRNZGVNZRDBANS-WXVAWEFUSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-4-22(2)30(40)35-13-8-16-37-20-25-17-24(11-12-26(25)36-27(32(37)42)18-29(39)43-3)31(41)38(21-28-33-14-15-34-28)19-23-9-6-5-7-10-23/h5-7,9-12,14-15,17,22,27,36H,4,8,13,16,18-21H2,1-3H3,(H,33,34)(H,35,40)/t22-,27+/m0/s1.
What are the key properties of methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 588.71 g/mol, XLogP of 3.49, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-7-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]-4-[3-[[(2S)-2-methylbutanoyl]amino]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 59054804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).