(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide

C30H25Cl3N8O2 — CID 59559761

IUPAC(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)NCc3cccc(Cl)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H25Cl3N8O2/c1-18-5-7-20(8-6-18)28-29(33)38-30(37-28)24(15-27(43)34-16-19-3-2-4-22(31)13-19)36-26(42)12-9-21-14-23(32)10-11-25(21)41-17-35-39-40-41/h2-14,17,24H,15-16H2,1H3,(H,34,43)(H,36,42)(H,37,38)/b12-9+/t24-/m0/s1
InChIKeyQHUUMOVLUPWCOV-LUFJGRFYSA-N
MW635.94 g/mol
LogP5.90
Rot. Bonds10

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

(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide (PubChem CID 59559761) has the molecular formula C30H25Cl3N8O2 and a molecular weight of 635.94 g/mol. Its IUPAC name is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide
PubChem CID59559761
Molecular FormulaC30H25Cl3N8O2
Molecular Weight635.94 g/mol
Exact Mass634.12
IUPAC Name(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)NCc3cccc(Cl)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H25Cl3N8O2/c1-18-5-7-20(8-6-18)28-29(33)38-30(37-28)24(15-27(43)34-16-19-3-2-4-22(31)13-19)36-26(42)12-9-21-14-23(32)10-11-25(21)41-17-35-39-40-41/h2-14,17,24H,15-16H2,1H3,(H,34,43)(H,36,42)(H,37,38)/b12-9+/t24-/m0/s1
InChIKeyQHUUMOVLUPWCOV-LUFJGRFYSA-N
XLogP5.90
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.94
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide?
The IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide (CID 59559761) is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide.
What is the SMILES notation for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide?
The canonical SMILES for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide is Cc1ccc(-c2nc([C@H](CC(=O)NCc3cccc(Cl)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide?
The InChIKey is QHUUMOVLUPWCOV-LUFJGRFYSA-N. The full InChI is InChI=1S/C30H25Cl3N8O2/c1-18-5-7-20(8-6-18)28-29(33)38-30(37-28)24(15-27(43)34-16-19-3-2-4-22(31)13-19)36-26(42)12-9-21-14-23(32)10-11-25(21)41-17-35-39-40-41/h2-14,17,24H,15-16H2,1H3,(H,34,43)(H,36,42)(H,37,38)/b12-9+/t24-/m0/s1.
What are the key properties of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide?
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide has a molecular weight of 635.94 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-N-[(3-chlorophenyl)methyl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 59559761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).