N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide

C27H28Cl2N8O3 — CID 59559747

IUPACN-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C27H28Cl2N8O3/c1-17-2-4-18(5-3-17)25-26(29)33-27(32-25)21(15-24(39)36-10-12-40-13-11-36)31-23(38)9-6-19-14-20(28)7-8-22(19)37-16-30-34-35-37/h2-5,7-8,14,16,21H,6,9-13,15H2,1H3,(H,31,38)(H,32,33)/t21-/m0/s1
InChIKeyBIGZSJRTBKTZNY-NRFANRHFSA-N
MW583.48 g/mol
LogP3.71
Rot. Bonds9

About N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide

N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide (PubChem CID 59559747) has the molecular formula C27H28Cl2N8O3 and a molecular weight of 583.48 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
PubChem CID59559747
Molecular FormulaC27H28Cl2N8O3
Molecular Weight583.48 g/mol
Exact Mass582.17
IUPAC NameN-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C27H28Cl2N8O3/c1-17-2-4-18(5-3-17)25-26(29)33-27(32-25)21(15-24(39)36-10-12-40-13-11-36)31-23(38)9-6-19-14-20(28)7-8-22(19)37-16-30-34-35-37/h2-5,7-8,14,16,21H,6,9-13,15H2,1H3,(H,31,38)(H,32,33)/t21-/m0/s1
InChIKeyBIGZSJRTBKTZNY-NRFANRHFSA-N
XLogP3.71
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
The IUPAC name of N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide (CID 59559747) is N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide.
What is the SMILES notation for N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
The canonical SMILES for N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide is Cc1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
The InChIKey is BIGZSJRTBKTZNY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28Cl2N8O3/c1-17-2-4-18(5-3-17)25-26(29)33-27(32-25)21(15-24(39)36-10-12-40-13-11-36)31-23(38)9-6-19-14-20(28)7-8-22(19)37-16-30-34-35-37/h2-5,7-8,14,16,21H,6,9-13,15H2,1H3,(H,31,38)(H,32,33)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide has a molecular weight of 583.48 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-morpholin-4-yl-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 59559747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).