methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate

C25H26ClN9O4 — CID 25166806

IUPACmethyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccn(C)n2)NC(=O)CCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C25H26ClN9O4/c1-34-12-11-20(31-34)14-21(24(37)28-18-5-7-19(8-6-18)29-25(38)39-2)30-23(36)10-3-16-13-17(26)4-9-22(16)35-15-27-32-33-35/h4-9,11-13,15,21H,3,10,14H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)/t21-/m0/s1
InChIKeyOLWPHPYAKNUAKT-NRFANRHFSA-N
MW552.00 g/mol
LogP2.53
Rot. Bonds10

About methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate

methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate (PubChem CID 25166806) has the molecular formula C25H26ClN9O4 and a molecular weight of 552.00 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate
PubChem CID25166806
Molecular FormulaC25H26ClN9O4
Molecular Weight552.00 g/mol
Exact Mass551.18
IUPAC Namemethyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccn(C)n2)NC(=O)CCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C25H26ClN9O4/c1-34-12-11-20(31-34)14-21(24(37)28-18-5-7-19(8-6-18)29-25(38)39-2)30-23(36)10-3-16-13-17(26)4-9-22(16)35-15-27-32-33-35/h4-9,11-13,15,21H,3,10,14H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)/t21-/m0/s1
InChIKeyOLWPHPYAKNUAKT-NRFANRHFSA-N
XLogP2.53
TPSA157.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.00
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate (CID 25166806) is methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccn(C)n2)NC(=O)CCc2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate?
The InChIKey is OLWPHPYAKNUAKT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26ClN9O4/c1-34-12-11-20(31-34)14-21(24(37)28-18-5-7-19(8-6-18)29-25(38)39-2)30-23(36)10-3-16-13-17(26)4-9-22(16)35-15-27-32-33-35/h4-9,11-13,15,21H,3,10,14H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)/t21-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate?
methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate has a molecular weight of 552.00 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 25166806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).