methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate

C32H30ClFN10O4 — CID 130369488

IUPACmethyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C(C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c(NC(=O)CCc2nc(C)ccc2F)c1
InChIInChI=1S/C32H30ClFN10O4/c1-18-4-9-24(34)25(37-18)10-13-30(46)40-26-15-22(39-32(47)48-3)7-8-23(26)27-16-35-31(41-27)19(2)38-29(45)12-5-20-14-21(33)6-11-28(20)44-17-36-42-43-44/h4-9,11-12,14-17,19H,10,13H2,1-3H3,(H,35,41)(H,38,45)(H,39,47)(H,40,46)/b12-5+
InChIKeySTGPFXHDDYJMIM-LFYBBSHMSA-N
MW673.11 g/mol
LogP5.19
Rot. Bonds11

About methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate

methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate (PubChem CID 130369488) has the molecular formula C32H30ClFN10O4 and a molecular weight of 673.11 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate
PubChem CID130369488
Molecular FormulaC32H30ClFN10O4
Molecular Weight673.11 g/mol
Exact Mass672.21
IUPAC Namemethyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C(C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c(NC(=O)CCc2nc(C)ccc2F)c1
InChIInChI=1S/C32H30ClFN10O4/c1-18-4-9-24(34)25(37-18)10-13-30(46)40-26-15-22(39-32(47)48-3)7-8-23(26)27-16-35-31(41-27)19(2)38-29(45)12-5-20-14-21(33)6-11-28(20)44-17-36-42-43-44/h4-9,11-12,14-17,19H,10,13H2,1-3H3,(H,35,41)(H,38,45)(H,39,47)(H,40,46)/b12-5+
InChIKeySTGPFXHDDYJMIM-LFYBBSHMSA-N
XLogP5.19
TPSA181.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.11
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate (CID 130369488) is methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C(C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c(NC(=O)CCc2nc(C)ccc2F)c1.
What is the InChIKey of methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate?
The InChIKey is STGPFXHDDYJMIM-LFYBBSHMSA-N. The full InChI is InChI=1S/C32H30ClFN10O4/c1-18-4-9-24(34)25(37-18)10-13-30(46)40-26-15-22(39-32(47)48-3)7-8-23(26)27-16-35-31(41-27)19(2)38-29(45)12-5-20-14-21(33)6-11-28(20)44-17-36-42-43-44/h4-9,11-12,14-17,19H,10,13H2,1-3H3,(H,35,41)(H,38,45)(H,39,47)(H,40,46)/b12-5+.
What are the key properties of methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate?
methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate has a molecular weight of 673.11 g/mol, XLogP of 5.19, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-5-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate is sourced from PubChem (CID 130369488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).