(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-(dimethylamino)ethyl]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-hydroxyethyl)propanamide

C52H53Cl4N17O5 — CID 91263637

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-(dimethylamino)ethyl]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-hydroxyethyl)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-(dimethylamino)ethyl]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-hydroxyethyl)propanamide (PubChem CID 91263637) has the molecular formula C52H53Cl4N17O5 and a molecular weight of 1137.92 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-(dimethylamino)ethyl]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-hydroxyethyl)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-(dimethylamino)ethyl]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-hydroxyethyl)propanamide
• PubChem CID: 91263637
• Molecular Formula: C52H53Cl4N17O5
• Molecular Weight: 1137.92 g/mol
• Exact Mass: 1135.32
• 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-(dimethylamino)ethyl]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-hydroxyethyl)propanamide
• SMILES: Cc1ccc(-c2nc([C@H](CC(=O)NCCN(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCCO)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C27H29Cl2N9O2.C25H24Cl2N8O3/c1-17-4-6-18(7-5-17)25-26(29)34-27(33-25)21(15-24(40)30-12-13-37(2)3)32-23(39)11-8-19-14-20(28)9-10-22(19)38-16-31-35-36-38;1-15-2-4-16(5-3-15)23-24(27)32-25(31-23)19(13-22(38)28-10-11-36)30-21(37)9-6-17-12-18(26)7-8-20(17)35-14-29-33-34-35/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,30,40)(H,32,39)(H,33,34);2-9,12,14,19,36H,10-11,13H2,1H3,(H,28,38)(H,30,37)(H,31,32)/b11-8+;9-6+/t21-;19-/m00/s1
• InChIKey: XAXXWEJFEWFZKT-UVVTWXNASA-N
• XLogP: 6.64
• TPSA: 284.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1137.92
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

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-(dimethylamino)ethyl]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-hydroxyethyl)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-(dimethylamino)ethyl]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-hydroxyethyl)propanamide (CID 91263637) 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-(dimethylamino)ethyl]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-hydroxyethyl)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-(dimethylamino)ethyl]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-hydroxyethyl)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-(dimethylamino)ethyl]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-hydroxyethyl)propanamide is Cc1ccc(-c2nc([C@H](CC(=O)NCCN(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCCO)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-(dimethylamino)ethyl]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-hydroxyethyl)propanamide?

The InChIKey is XAXXWEJFEWFZKT-UVVTWXNASA-N. The full InChI is InChI=1S/C27H29Cl2N9O2.C25H24Cl2N8O3/c1-17-4-6-18(7-5-17)25-26(29)34-27(33-25)21(15-24(40)30-12-13-37(2)3)32-23(39)11-8-19-14-20(28)9-10-22(19)38-16-31-35-36-38;1-15-2-4-16(5-3-15)23-24(27)32-25(31-23)19(13-22(38)28-10-11-36)30-21(37)9-6-17-12-18(26)7-8-20(17)35-14-29-33-34-35/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,30,40)(H,32,39)(H,33,34);2-9,12,14,19,36H,10-11,13H2,1H3,(H,28,38)(H,30,37)(H,31,32)/b11-8+;9-6+/t21-;19-/m00/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-(dimethylamino)ethyl]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-hydroxyethyl)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-(dimethylamino)ethyl]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-hydroxyethyl)propanamide has a molecular weight of 1137.92 g/mol, XLogP of 6.64, 21 rotatable bonds, 7 hydrogen bond donors, and 16 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-(dimethylamino)ethyl]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-hydroxyethyl)propanamide is sourced from PubChem (CID 91263637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).