(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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C86H78Cl6N26O8S — CID 91385826

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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 91385826) has the molecular formula C86H78Cl6N26O8S and a molecular weight of 1848.53 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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 91385826
• Molecular Formula: C86H78Cl6N26O8S
• Molecular Weight: 1848.53 g/mol
• Exact Mass: 1844.43
• 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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(-c2nc([C@H](CC(=O)N3CCS(=O)(=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCCc3ccccn3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCc3cccnc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C30H27Cl2N9O2.C29H25Cl2N9O2.C27H26Cl2N8O4S/c1-19-5-7-20(8-6-19)28-29(32)38-30(37-28)24(17-27(43)34-15-13-23-4-2-3-14-33-23)36-26(42)12-9-21-16-22(31)10-11-25(21)41-18-35-39-40-41;1-18-4-6-20(7-5-18)27-28(31)37-29(36-27)23(14-26(42)33-16-19-3-2-12-32-15-19)35-25(41)11-8-21-13-22(30)9-10-24(21)40-17-34-38-39-40;1-17-2-4-18(5-3-17)25-26(29)33-27(32-25)21(15-24(39)36-10-12-42(40,41)13-11-36)31-23(38)9-6-19-14-20(28)7-8-22(19)37-16-30-34-35-37/h2-12,14,16,18,24H,13,15,17H2,1H3,(H,34,43)(H,36,42)(H,37,38);2-13,15,17,23H,14,16H2,1H3,(H,33,42)(H,35,41)(H,36,37);2-9,14,16,21H,10-13,15H2,1H3,(H,31,38)(H,32,33)/b12-9+;11-8+;9-6+/t24-;23-;21-/m000/s1
• InChIKey: SUYWQXWFRDLPAW-JDMKPGQGSA-N
• XLogP: 12.51
• TPSA: 442.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1848.53
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 91385826) 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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nc([C@H](CC(=O)N3CCS(=O)(=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCCc3ccccn3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)NCc3cccnc3)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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is SUYWQXWFRDLPAW-JDMKPGQGSA-N. The full InChI is InChI=1S/C30H27Cl2N9O2.C29H25Cl2N9O2.C27H26Cl2N8O4S/c1-19-5-7-20(8-6-19)28-29(32)38-30(37-28)24(17-27(43)34-15-13-23-4-2-3-14-33-23)36-26(42)12-9-21-16-22(31)10-11-25(21)41-18-35-39-40-41;1-18-4-6-20(7-5-18)27-28(31)37-29(36-27)23(14-26(42)33-16-19-3-2-12-32-15-19)35-25(41)11-8-21-13-22(30)9-10-24(21)40-17-34-38-39-40;1-17-2-4-18(5-3-17)25-26(29)33-27(32-25)21(15-24(39)36-10-12-42(40,41)13-11-36)31-23(38)9-6-19-14-20(28)7-8-22(19)37-16-30-34-35-37/h2-12,14,16,18,24H,13,15,17H2,1H3,(H,34,43)(H,36,42)(H,37,38);2-13,15,17,23H,14,16H2,1H3,(H,33,42)(H,35,41)(H,36,37);2-9,14,16,21H,10-13,15H2,1H3,(H,31,38)(H,32,33)/b12-9+;11-8+;9-6+/t24-;23-;21-/m000/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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 1848.53 g/mol, XLogP of 12.51, 29 rotatable bonds, 8 hydrogen bond donors, and 25 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-pyridin-2-ylethyl)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-(pyridin-3-ylmethyl)propanamide;(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 91385826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).