(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-methoxyethyl)-N-propylpropanamide

C29H32Cl2N8O3 — CID 59559776

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-methoxyethyl)-N-propylpropanamide
SMILESCCCN(CCOC)C(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1
InChIInChI=1S/C29H32Cl2N8O3/c1-4-13-38(14-15-42-3)26(41)17-23(29-34-27(28(31)35-29)20-7-5-19(2)6-8-20)33-25(40)12-9-21-16-22(30)10-11-24(21)39-18-32-36-37-39/h5-12,16,18,23H,4,13-15,17H2,1-3H3,(H,33,40)(H,34,35)/b12-9+/t23-/m0/s1
InChIKeyJZIZZZHRKCLQQT-SRLUVNLFSA-N
MW611.53 g/mol
LogP4.81
Rot. Bonds13

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-methoxyethyl)-N-propylpropanamide

(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-methoxyethyl)-N-propylpropanamide (PubChem CID 59559776) has the molecular formula C29H32Cl2N8O3 and a molecular weight of 611.53 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-methoxyethyl)-N-propylpropanamide.

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-methoxyethyl)-N-propylpropanamide
PubChem CID59559776
Molecular FormulaC29H32Cl2N8O3
Molecular Weight611.53 g/mol
Exact Mass610.20
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-methoxyethyl)-N-propylpropanamide
SMILESCCCN(CCOC)C(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1
InChIInChI=1S/C29H32Cl2N8O3/c1-4-13-38(14-15-42-3)26(41)17-23(29-34-27(28(31)35-29)20-7-5-19(2)6-8-20)33-25(40)12-9-21-16-22(30)10-11-24(21)39-18-32-36-37-39/h5-12,16,18,23H,4,13-15,17H2,1-3H3,(H,33,40)(H,34,35)/b12-9+/t23-/m0/s1
InChIKeyJZIZZZHRKCLQQT-SRLUVNLFSA-N
XLogP4.81
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
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-(2-methoxyethyl)-N-propylpropanamide?
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-methoxyethyl)-N-propylpropanamide (CID 59559776) 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-methoxyethyl)-N-propylpropanamide.
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-methoxyethyl)-N-propylpropanamide?
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-methoxyethyl)-N-propylpropanamide is CCCN(CCOC)C(=O)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(C)cc2)c(Cl)[nH]1.
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-methoxyethyl)-N-propylpropanamide?
The InChIKey is JZIZZZHRKCLQQT-SRLUVNLFSA-N. The full InChI is InChI=1S/C29H32Cl2N8O3/c1-4-13-38(14-15-42-3)26(41)17-23(29-34-27(28(31)35-29)20-7-5-19(2)6-8-20)33-25(40)12-9-21-16-22(30)10-11-24(21)39-18-32-36-37-39/h5-12,16,18,23H,4,13-15,17H2,1-3H3,(H,33,40)(H,34,35)/b12-9+/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-(2-methoxyethyl)-N-propylpropanamide?
(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-methoxyethyl)-N-propylpropanamide has a molecular weight of 611.53 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 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-(2-methoxyethyl)-N-propylpropanamide is sourced from PubChem (CID 59559776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).