N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide

C32H30Cl2N10O2 — CID 70314718

IUPACN-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
SMILESCOc1ccc(Cn2ccc(C[C@H](NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(N)cc4)c(Cl)[nH]3)n2)cc1
InChIInChI=1S/C32H30Cl2N10O2/c1-46-26-10-2-20(3-11-26)18-43-15-14-25(40-43)17-27(32-38-30(31(34)39-32)21-4-8-24(35)9-5-21)37-29(45)13-6-22-16-23(33)7-12-28(22)44-19-36-41-42-44/h2-5,7-12,14-16,19,27H,6,13,17-18,35H2,1H3,(H,37,45)(H,38,39)/t27-/m0/s1
InChIKeyVVBLRTAHTKIYES-MHZLTWQESA-N
MW657.57 g/mol
LogP5.23
Rot. Bonds12

About N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide

N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide (PubChem CID 70314718) has the molecular formula C32H30Cl2N10O2 and a molecular weight of 657.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
PubChem CID70314718
Molecular FormulaC32H30Cl2N10O2
Molecular Weight657.57 g/mol
Exact Mass656.19
IUPAC NameN-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
SMILESCOc1ccc(Cn2ccc(C[C@H](NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(N)cc4)c(Cl)[nH]3)n2)cc1
InChIInChI=1S/C32H30Cl2N10O2/c1-46-26-10-2-20(3-11-26)18-43-15-14-25(40-43)17-27(32-38-30(31(34)39-32)21-4-8-24(35)9-5-21)37-29(45)13-6-22-16-23(33)7-12-28(22)44-19-36-41-42-44/h2-5,7-12,14-16,19,27H,6,13,17-18,35H2,1H3,(H,37,45)(H,38,39)/t27-/m0/s1
InChIKeyVVBLRTAHTKIYES-MHZLTWQESA-N
XLogP5.23
TPSA154.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.57
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
The IUPAC name of N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide (CID 70314718) is N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
The canonical SMILES for N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide is COc1ccc(Cn2ccc(C[C@H](NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccc(N)cc4)c(Cl)[nH]3)n2)cc1.
What is the InChIKey of N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
The InChIKey is VVBLRTAHTKIYES-MHZLTWQESA-N. The full InChI is InChI=1S/C32H30Cl2N10O2/c1-46-26-10-2-20(3-11-26)18-43-15-14-25(40-43)17-27(32-38-30(31(34)39-32)21-4-8-24(35)9-5-21)37-29(45)13-6-22-16-23(33)7-12-28(22)44-19-36-41-42-44/h2-5,7-12,14-16,19,27H,6,13,17-18,35H2,1H3,(H,37,45)(H,38,39)/t27-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide has a molecular weight of 657.57 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4-aminophenyl)-5-chloro-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 70314718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).