(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide

C31H29ClFN9O2 — CID 25164217

IUPAC(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide
SMILESCN(C)Cc1nccn1-c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c(F)c1
InChIInChI=1S/C31H29ClFN9O2/c1-40(2)19-29-34-14-15-41(29)24-10-11-26(25(33)18-24)37-31(44)27(16-21-6-4-3-5-7-21)36-30(43)13-8-22-17-23(32)9-12-28(22)42-20-35-38-39-42/h3-15,17-18,20,27H,16,19H2,1-2H3,(H,36,43)(H,37,44)/b13-8+/t27-/m0/s1
InChIKeyHVIOKLBUMFZPSD-MJZVOSTQSA-N
MW614.09 g/mol
LogP4.08
Rot. Bonds11

About (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide (PubChem CID 25164217) has the molecular formula C31H29ClFN9O2 and a molecular weight of 614.09 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide
PubChem CID25164217
Molecular FormulaC31H29ClFN9O2
Molecular Weight614.09 g/mol
Exact Mass613.21
IUPAC Name(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide
SMILESCN(C)Cc1nccn1-c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c(F)c1
InChIInChI=1S/C31H29ClFN9O2/c1-40(2)19-29-34-14-15-41(29)24-10-11-26(25(33)18-24)37-31(44)27(16-21-6-4-3-5-7-21)36-30(43)13-8-22-17-23(32)9-12-28(22)42-20-35-38-39-42/h3-15,17-18,20,27H,16,19H2,1-2H3,(H,36,43)(H,37,44)/b13-8+/t27-/m0/s1
InChIKeyHVIOKLBUMFZPSD-MJZVOSTQSA-N
XLogP4.08
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.09
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide (CID 25164217) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide is CN(C)Cc1nccn1-c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c(F)c1.
What is the InChIKey of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide?
The InChIKey is HVIOKLBUMFZPSD-MJZVOSTQSA-N. The full InChI is InChI=1S/C31H29ClFN9O2/c1-40(2)19-29-34-14-15-41(29)24-10-11-26(25(33)18-24)37-31(44)27(16-21-6-4-3-5-7-21)36-30(43)13-8-22-17-23(32)9-12-28(22)42-20-35-38-39-42/h3-15,17-18,20,27H,16,19H2,1-2H3,(H,36,43)(H,37,44)/b13-8+/t27-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide?
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide has a molecular weight of 614.09 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide is sourced from PubChem (CID 25164217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).