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

C31H27Cl2FN10O4 — CID 123573505

IUPACmethyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(CNC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)c(NC(=O)CCc2nc(C)ccc2F)c1
InChIInChI=1S/C31H27Cl2FN10O4/c1-17-3-8-22(34)23(37-17)9-12-28(46)39-24-14-20(38-31(47)48-2)6-7-21(24)29-30(33)41-26(40-29)15-35-27(45)11-4-18-13-19(32)5-10-25(18)44-16-36-42-43-44/h3-8,10-11,13-14,16H,9,12,15H2,1-2H3,(H,35,45)(H,38,47)(H,39,46)(H,40,41)
InChIKeyJFGQZGMMVVISNN-UHFFFAOYSA-N
MW693.53 g/mol
LogP5.28
Rot. Bonds11

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

methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate (PubChem CID 123573505) has the molecular formula C31H27Cl2FN10O4 and a molecular weight of 693.53 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate
PubChem CID123573505
Molecular FormulaC31H27Cl2FN10O4
Molecular Weight693.53 g/mol
Exact Mass692.16
IUPAC Namemethyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(CNC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)c(NC(=O)CCc2nc(C)ccc2F)c1
InChIInChI=1S/C31H27Cl2FN10O4/c1-17-3-8-22(34)23(37-17)9-12-28(46)39-24-14-20(38-31(47)48-2)6-7-21(24)29-30(33)41-26(40-29)15-35-27(45)11-4-18-13-19(32)5-10-25(18)44-16-36-42-43-44/h3-8,10-11,13-14,16H,9,12,15H2,1-2H3,(H,35,45)(H,38,47)(H,39,46)(H,40,41)
InChIKeyJFGQZGMMVVISNN-UHFFFAOYSA-N
XLogP5.28
TPSA181.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.53
LogP ≤ 55.28
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-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate with MolForge

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Related Compounds

Methyl [(7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 53341037
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-(Morpholin-4-Yl)-3-Oxopropyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976227
Methyl [(4s,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,5,6,7,8,10-Octahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 66743646
7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate
CID 66744646
methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate
CID 68097483
ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
CID 68253213
Methyl [(11s)-11-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-6-Fluoro-2-Oxo-1,3,4,10,11,13-Hexahydro-2h-5,9:15,12-Di(Azeno)-1,13-Benzodiazacycloheptadecin-18-Yl]carbamate
CID 91666660
Methyl [(3r,7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-Ethyl-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 137348814
Methyl [(4r,5e,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,7,8,10-Hexahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 137348815
Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 24765713
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976401
Onadeca-1(18),2,4,6,16(19)-pentaen-5-YL)carbamate
CID 66744599

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate (CID 123573505) is methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(CNC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)c(NC(=O)CCc2nc(C)ccc2F)c1.
What is the InChIKey of methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate?
The InChIKey is JFGQZGMMVVISNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2FN10O4/c1-17-3-8-22(34)23(37-17)9-12-28(46)39-24-14-20(38-31(47)48-2)6-7-21(24)29-30(33)41-26(40-29)15-35-27(45)11-4-18-13-19(32)5-10-25(18)44-16-36-42-43-44/h3-8,10-11,13-14,16H,9,12,15H2,1-2H3,(H,35,45)(H,38,47)(H,39,46)(H,40,41).
What are the key properties of methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate?
methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate has a molecular weight of 693.53 g/mol, XLogP of 5.28, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]methyl]-1H-imidazol-4-yl]-3-[3-(3-fluoro-6-methyl-2-pyridinyl)propanoylamino]phenyl]carbamate is sourced from PubChem (CID 123573505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).