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

C29H26Cl2N10O2 — CID 59559780

IUPAC(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)NCc3cnc(C)cn3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C29H26Cl2N10O2/c1-17-3-5-19(6-4-17)27-28(31)38-29(37-27)23(12-26(43)34-15-22-14-32-18(2)13-33-22)36-25(42)10-7-20-11-21(30)8-9-24(20)41-16-35-39-40-41/h3-11,13-14,16,23H,12,15H2,1-2H3,(H,34,43)(H,36,42)(H,37,38)/b10-7+/t23-/m0/s1
InChIKeyFLBBWKYMHFQFNR-KXOMFBTKSA-N
MW617.50 g/mol
LogP4.34
Rot. Bonds10

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

(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide (PubChem CID 59559780) has the molecular formula C29H26Cl2N10O2 and a molecular weight of 617.50 g/mol. Its IUPAC name is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
PubChem CID59559780
Molecular FormulaC29H26Cl2N10O2
Molecular Weight617.50 g/mol
Exact Mass616.16
IUPAC Name(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)NCc3cnc(C)cn3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C29H26Cl2N10O2/c1-17-3-5-19(6-4-17)27-28(31)38-29(37-27)23(12-26(43)34-15-22-14-32-18(2)13-33-22)36-25(42)10-7-20-11-21(30)8-9-24(20)41-16-35-39-40-41/h3-11,13-14,16,23H,12,15H2,1-2H3,(H,34,43)(H,36,42)(H,37,38)/b10-7+/t23-/m0/s1
InChIKeyFLBBWKYMHFQFNR-KXOMFBTKSA-N
XLogP4.34
TPSA156.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.50
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide?
The IUPAC name of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide (CID 59559780) is (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide.
What is the SMILES notation for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide?
The canonical SMILES for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide is Cc1ccc(-c2nc([C@H](CC(=O)NCc3cnc(C)cn3)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]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide?
The InChIKey is FLBBWKYMHFQFNR-KXOMFBTKSA-N. The full InChI is InChI=1S/C29H26Cl2N10O2/c1-17-3-5-19(6-4-17)27-28(31)38-29(37-27)23(12-26(43)34-15-22-14-32-18(2)13-33-22)36-25(42)10-7-20-11-21(30)8-9-24(20)41-16-35-39-40-41/h3-11,13-14,16,23H,12,15H2,1-2H3,(H,34,43)(H,36,42)(H,37,38)/b10-7+/t23-/m0/s1.
What are the key properties of (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide?
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide has a molecular weight of 617.50 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]propanamide is sourced from PubChem (CID 59559780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).