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

C32H29Cl2N9O4 — CID 57976346

IUPACmethyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
SMILESCN(CC1=CC=CC=C1)C(=O)C[C@@H](C2=NC(=C(N2)Cl)C3=CC=C(C=C3)NC(=O)OC)NC(=O)/C=C/C4=C(C=CC(=C4)Cl)N5C=NN=N5
InChIInChI=1S/C32H29Cl2N9O4/c1-42(18-20-6-4-3-5-7-20)28(45)17-25(31-38-29(30(34)39-31)21-8-12-24(13-9-21)36-32(46)47-2)37-27(44)15-10-22-16-23(33)11-14-26(22)43-19-35-40-41-43/h3-16,19,25H,17-18H2,1-2H3,(H,36,46)(H,37,44)(H,38,39)/b15-10+/t25-/m0/s1
InChIKeyYZTUDVHBTAKSTE-HFRIYAALSA-N
MW674.50 g/mol
LogP4.40
Rot. Bonds12

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

methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 57976346) has the molecular formula C32H29Cl2N9O4 and a molecular weight of 674.50 g/mol. Its IUPAC name is methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
PubChem CID57976346
Molecular FormulaC32H29Cl2N9O4
Molecular Weight674.50 g/mol
Exact Mass673.17
IUPAC Namemethyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
SMILESCN(CC1=CC=CC=C1)C(=O)C[C@@H](C2=NC(=C(N2)Cl)C3=CC=C(C=C3)NC(=O)OC)NC(=O)/C=C/C4=C(C=CC(=C4)Cl)N5C=NN=N5
InChIInChI=1S/C32H29Cl2N9O4/c1-42(18-20-6-4-3-5-7-20)28(45)17-25(31-38-29(30(34)39-31)21-8-12-24(13-9-21)36-32(46)47-2)37-27(44)15-10-22-16-23(33)11-14-26(22)43-19-35-40-41-43/h3-16,19,25H,17-18H2,1-2H3,(H,36,46)(H,37,44)(H,38,39)/b15-10+/t25-/m0/s1
InChIKeyYZTUDVHBTAKSTE-HFRIYAALSA-N
XLogP4.40
TPSA160.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity1080

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.50
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-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 57976346) is methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate is CN(CC1=CC=CC=C1)C(=O)C[C@@H](C2=NC(=C(N2)Cl)C3=CC=C(C=C3)NC(=O)OC)NC(=O)/C=C/C4=C(C=CC(=C4)Cl)N5C=NN=N5.
What is the InChIKey of methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?
The InChIKey is YZTUDVHBTAKSTE-HFRIYAALSA-N. The full InChI is InChI=1S/C32H29Cl2N9O4/c1-42(18-20-6-4-3-5-7-20)28(45)17-25(31-38-29(30(34)39-31)21-8-12-24(13-9-21)36-32(46)47-2)37-27(44)15-10-22-16-23(33)11-14-26(22)43-19-35-40-41-43/h3-16,19,25H,17-18H2,1-2H3,(H,36,46)(H,37,44)(H,38,39)/b15-10+/t25-/m0/s1.
What are the key properties of methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?
methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 674.50 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(1S)-3-[benzyl(methyl)amino]-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 57976346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).