[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate

C30H27Cl2N11O4 — CID 66938452

IUPAC[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(-c2nc([C@H](CC(=O)N(C)c3cnc(C)cn3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H27Cl2N11O4/c1-17-14-35-24(15-34-17)42(3)26(45)13-22(29-38-27(28(32)39-29)18-4-8-21(9-5-18)47-30(46)33-2)37-25(44)11-6-19-12-20(31)7-10-23(19)43-16-36-40-41-43/h4-12,14-16,22H,13H2,1-3H3,(H,33,46)(H,37,44)(H,38,39)/b11-6+/t22-/m0/s1
InChIKeyVHIQCVVSVXCGBE-PQCZLFTGSA-N
MW676.53 g/mol
LogP4.10
Rot. Bonds10

About [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate

[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate (PubChem CID 66938452) has the molecular formula C30H27Cl2N11O4 and a molecular weight of 676.53 g/mol. Its IUPAC name is [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate
PubChem CID66938452
Molecular FormulaC30H27Cl2N11O4
Molecular Weight676.53 g/mol
Exact Mass675.16
IUPAC Name[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(-c2nc([C@H](CC(=O)N(C)c3cnc(C)cn3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H27Cl2N11O4/c1-17-14-35-24(15-34-17)42(3)26(45)13-22(29-38-27(28(32)39-29)18-4-8-21(9-5-18)47-30(46)33-2)37-25(44)11-6-19-12-20(31)7-10-23(19)43-16-36-40-41-43/h4-12,14-16,22H,13H2,1-3H3,(H,33,46)(H,37,44)(H,38,39)/b11-6+/t22-/m0/s1
InChIKeyVHIQCVVSVXCGBE-PQCZLFTGSA-N
XLogP4.10
TPSA185.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.53
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate?
The IUPAC name of [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate (CID 66938452) is [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate.
What is the SMILES notation for [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate?
The canonical SMILES for [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate is CNC(=O)Oc1ccc(-c2nc([C@H](CC(=O)N(C)c3cnc(C)cn3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate?
The InChIKey is VHIQCVVSVXCGBE-PQCZLFTGSA-N. The full InChI is InChI=1S/C30H27Cl2N11O4/c1-17-14-35-24(15-34-17)42(3)26(45)13-22(29-38-27(28(32)39-29)18-4-8-21(9-5-18)47-30(46)33-2)37-25(44)11-6-19-12-20(31)7-10-23(19)43-16-36-40-41-43/h4-12,14-16,22H,13H2,1-3H3,(H,33,46)(H,37,44)(H,38,39)/b11-6+/t22-/m0/s1.
What are the key properties of [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate?
[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate has a molecular weight of 676.53 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[methyl-(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-1H-imidazol-4-yl]phenyl] N-methylcarbamate is sourced from PubChem (CID 66938452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).