[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid

C32H30Cl2N10O5 — CID 70314578

IUPAC[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)N4CCOCC4)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C32H30Cl2N10O5/c33-23-6-9-26(44-18-36-41-42-44)22(16-23)17-35-31(46)38-25(15-19-2-1-3-21(14-19)30(45)43-10-12-49-13-11-43)29-39-27(28(34)40-29)20-4-7-24(8-5-20)37-32(47)48/h1-9,14,16,18,25,37H,10-13,15,17H2,(H,39,40)(H,47,48)(H2,35,38,46)/t25-/m0/s1
InChIKeyLRWKGTJCVRGRCC-VWLOTQADSA-N
MW705.56 g/mol
LogP4.70
Rot. Bonds10

About [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid

[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid (PubChem CID 70314578) has the molecular formula C32H30Cl2N10O5 and a molecular weight of 705.56 g/mol. Its IUPAC name is [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid
PubChem CID70314578
Molecular FormulaC32H30Cl2N10O5
Molecular Weight705.56 g/mol
Exact Mass704.18
IUPAC Name[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)N4CCOCC4)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C32H30Cl2N10O5/c33-23-6-9-26(44-18-36-41-42-44)22(16-23)17-35-31(46)38-25(15-19-2-1-3-21(14-19)30(45)43-10-12-49-13-11-43)29-39-27(28(34)40-29)20-4-7-24(8-5-20)37-32(47)48/h1-9,14,16,18,25,37H,10-13,15,17H2,(H,39,40)(H,47,48)(H2,35,38,46)/t25-/m0/s1
InChIKeyLRWKGTJCVRGRCC-VWLOTQADSA-N
XLogP4.70
TPSA192.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.56
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid?
The IUPAC name of [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid (CID 70314578) is [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)N4CCOCC4)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid?
The InChIKey is LRWKGTJCVRGRCC-VWLOTQADSA-N. The full InChI is InChI=1S/C32H30Cl2N10O5/c33-23-6-9-26(44-18-36-41-42-44)22(16-23)17-35-31(46)38-25(15-19-2-1-3-21(14-19)30(45)43-10-12-49-13-11-43)29-39-27(28(34)40-29)20-4-7-24(8-5-20)37-32(47)48/h1-9,14,16,18,25,37H,10-13,15,17H2,(H,39,40)(H,47,48)(H2,35,38,46)/t25-/m0/s1.
What are the key properties of [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid?
[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid has a molecular weight of 705.56 g/mol, XLogP of 4.70, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 70314578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).