methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate

C64H58Cl2N17O6+ — CID 123140640

IUPACmethyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2c[nH]c(C3C(c4ccc(-[n+]5ncn(-c6ccc(Cl)cc6C=CC(=O)N6CCCC(c7ccccc7)C6c6nc(-c7ccc(NC(=O)OC)cc7N)c[nH]6)n5)cc4)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)n2)cc1
InChIInChI=1S/C64H57Cl2N17O6/c1-88-63(86)72-46-20-12-41(13-21-46)53-35-68-61(74-53)60-50(11-7-31-80(60)57(84)28-16-42-32-44(65)18-26-55(42)81-37-70-76-77-81)40-14-23-48(24-15-40)83-71-38-82(78-83)56-27-19-45(66)33-43(56)17-29-58(85)79-30-6-10-49(39-8-4-3-5-9-39)59(79)62-69-36-54(75-62)51-25-22-47(34-52(51)67)73-64(87)89-2/h3-5,8-9,12-29,32-38,49-50,59-60,78H,6-7,10-11,30-31H2,1-2H3,(H4,67,68,69,72,73,74,75,76,77,86,87)/p+1
InChIKeyGHMQSWGRVZSUGB-UHFFFAOYSA-O
MW1232.19 g/mol
LogP10.87
Rot. Bonds15

About methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 123140640) has the molecular formula C64H58Cl2N17O6+ and a molecular weight of 1232.19 g/mol. Its IUPAC name is methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate
PubChem CID123140640
Molecular FormulaC64H58Cl2N17O6+
Molecular Weight1232.19 g/mol
Exact Mass1230.41
IUPAC Namemethyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2c[nH]c(C3C(c4ccc(-[n+]5ncn(-c6ccc(Cl)cc6C=CC(=O)N6CCCC(c7ccccc7)C6c6nc(-c7ccc(NC(=O)OC)cc7N)c[nH]6)n5)cc4)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)n2)cc1
InChIInChI=1S/C64H57Cl2N17O6/c1-88-63(86)72-46-20-12-41(13-21-46)53-35-68-61(74-53)60-50(11-7-31-80(60)57(84)28-16-42-32-44(65)18-26-55(42)81-37-70-76-77-81)40-14-23-48(24-15-40)83-71-38-82(78-83)56-27-19-45(66)33-43(56)17-29-58(85)79-30-6-10-49(39-8-4-3-5-9-39)59(79)62-69-36-54(75-62)51-25-22-47(34-52(51)67)73-64(87)89-2/h3-5,8-9,12-29,32-38,49-50,59-60,78H,6-7,10-11,30-31H2,1-2H3,(H4,67,68,69,72,73,74,75,76,77,86,87)/p+1
InChIKeyGHMQSWGRVZSUGB-UHFFFAOYSA-O
XLogP10.87
TPSA278.85 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.19
LogP ≤ 510.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]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 [(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 [(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-({(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
methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate
CID 117828744
methyl N-[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 57976412
methyl N-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 59158230
methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
CID 66743824

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate (CID 123140640) is methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2c[nH]c(C3C(c4ccc(-[n+]5ncn(-c6ccc(Cl)cc6C=CC(=O)N6CCCC(c7ccccc7)C6c6nc(-c7ccc(NC(=O)OC)cc7N)c[nH]6)n5)cc4)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)n2)cc1.
What is the InChIKey of methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate?
The InChIKey is GHMQSWGRVZSUGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H57Cl2N17O6/c1-88-63(86)72-46-20-12-41(13-21-46)53-35-68-61(74-53)60-50(11-7-31-80(60)57(84)28-16-42-32-44(65)18-26-55(42)81-37-70-76-77-81)40-14-23-48(24-15-40)83-71-38-82(78-83)56-27-19-45(66)33-43(56)17-29-58(85)79-30-6-10-49(39-8-4-3-5-9-39)59(79)62-69-36-54(75-62)51-25-22-47(34-52(51)67)73-64(87)89-2/h3-5,8-9,12-29,32-38,49-50,59-60,78H,6-7,10-11,30-31H2,1-2H3,(H4,67,68,69,72,73,74,75,76,77,86,87)/p+1.
What are the key properties of methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate?
methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 1232.19 g/mol, XLogP of 10.87, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-amino-4-[2-[1-[3-[5-chloro-2-[3-[4-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-[4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]phenyl]tetrazol-3-ium-1-yl]phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 123140640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).