(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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]propanamide

C59H56Cl4N16O5 — CID 91611744

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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]propanamide
SMILESCCOCCNC(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1.Cc1ccc(-c2nc([C@H](CC(=O)N[C@H]3C[C@@H]3c3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C32H28Cl2N8O2.C27H28Cl2N8O3/c1-19-7-9-21(10-8-19)30-31(34)39-32(38-30)26(17-29(44)36-25-16-24(25)20-5-3-2-4-6-20)37-28(43)14-11-22-15-23(33)12-13-27(22)42-18-35-40-41-42;1-3-40-13-12-30-24(39)15-21(27-33-25(26(29)34-27)18-6-4-17(2)5-7-18)32-23(38)11-8-19-14-20(28)9-10-22(19)37-16-31-35-36-37/h2-15,18,24-26H,16-17H2,1H3,(H,36,44)(H,37,43)(H,38,39);4-11,14,16,21H,3,12-13,15H2,1-2H3,(H,30,39)(H,32,38)(H,33,34)/b14-11+;11-8+/t24-,25+,26+;21-/m10/s1
InChIKeyPKHSPCZFDKFOBG-MUMUKDKTSA-N
MW1211.02 g/mol
LogP9.68
Rot. Bonds22

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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]propanamide (PubChem CID 91611744) has the molecular formula C59H56Cl4N16O5 and a molecular weight of 1211.02 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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]propanamide
PubChem CID91611744
Molecular FormulaC59H56Cl4N16O5
Molecular Weight1211.02 g/mol
Exact Mass1208.34
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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]propanamide
SMILESCCOCCNC(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1.Cc1ccc(-c2nc([C@H](CC(=O)N[C@H]3C[C@@H]3c3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C32H28Cl2N8O2.C27H28Cl2N8O3/c1-19-7-9-21(10-8-19)30-31(34)39-32(38-30)26(17-29(44)36-25-16-24(25)20-5-3-2-4-6-20)37-28(43)14-11-22-15-23(33)12-13-27(22)42-18-35-40-41-42;1-3-40-13-12-30-24(39)15-21(27-33-25(26(29)34-27)18-6-4-17(2)5-7-18)32-23(38)11-8-19-14-20(28)9-10-22(19)37-16-31-35-36-37/h2-15,18,24-26H,16-17H2,1H3,(H,36,44)(H,37,43)(H,38,39);4-11,14,16,21H,3,12-13,15H2,1-2H3,(H,30,39)(H,32,38)(H,33,34)/b14-11+;11-8+/t24-,25+,26+;21-/m10/s1
InChIKeyPKHSPCZFDKFOBG-MUMUKDKTSA-N
XLogP9.68
TPSA270.19 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001211.02
LogP ≤ 59.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]propanamide (CID 91611744) 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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]propanamide is CCOCCNC(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1.Cc1ccc(-c2nc([C@H](CC(=O)N[C@H]3C[C@@H]3c3ccccc3)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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]propanamide?
The InChIKey is PKHSPCZFDKFOBG-MUMUKDKTSA-N. The full InChI is InChI=1S/C32H28Cl2N8O2.C27H28Cl2N8O3/c1-19-7-9-21(10-8-19)30-31(34)39-32(38-30)26(17-29(44)36-25-16-24(25)20-5-3-2-4-6-20)37-28(43)14-11-22-15-23(33)12-13-27(22)42-18-35-40-41-42;1-3-40-13-12-30-24(39)15-21(27-33-25(26(29)34-27)18-6-4-17(2)5-7-18)32-23(38)11-8-19-14-20(28)9-10-22(19)37-16-31-35-36-37/h2-15,18,24-26H,16-17H2,1H3,(H,36,44)(H,37,43)(H,38,39);4-11,14,16,21H,3,12-13,15H2,1-2H3,(H,30,39)(H,32,38)(H,33,34)/b14-11+;11-8+/t24-,25+,26+;21-/m10/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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]propanamide has a molecular weight of 1211.02 g/mol, XLogP of 9.68, 22 rotatable bonds, 6 hydrogen bond donors, and 15 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-(2-ethoxyethyl)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-[(1S,2R)-2-phenylcyclopropyl]propanamide is sourced from PubChem (CID 91611744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).