(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

C29H25Cl2N9O2 — CID 59559758

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-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)NCc3cccnc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C29H25Cl2N9O2/c1-18-4-6-20(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/h2-13,15,17,23H,14,16H2,1H3,(H,33,42)(H,35,41)(H,36,37)/b11-8+/t23-/m0/s1
InChIKeySBQYZGLVHBUJFN-HDFUYHJRSA-N
MW602.49 g/mol
LogP4.64
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-(pyridin-3-ylmethyl)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 (PubChem CID 59559758) has the molecular formula C29H25Cl2N9O2 and a molecular weight of 602.49 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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)propanamide
PubChem CID59559758
Molecular FormulaC29H25Cl2N9O2
Molecular Weight602.49 g/mol
Exact Mass601.15
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-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)NCc3cccnc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C29H25Cl2N9O2/c1-18-4-6-20(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/h2-13,15,17,23H,14,16H2,1H3,(H,33,42)(H,35,41)(H,36,37)/b11-8+/t23-/m0/s1
InChIKeySBQYZGLVHBUJFN-HDFUYHJRSA-N
XLogP4.64
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.49
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)propanamide (CID 59559758) 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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)propanamide is 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-(pyridin-3-ylmethyl)propanamide?
The InChIKey is SBQYZGLVHBUJFN-HDFUYHJRSA-N. The full InChI is InChI=1S/C29H25Cl2N9O2/c1-18-4-6-20(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/h2-13,15,17,23H,14,16H2,1H3,(H,33,42)(H,35,41)(H,36,37)/b11-8+/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-(pyridin-3-ylmethyl)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 has a molecular weight of 602.49 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 59559758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).