3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid

C31H26Cl2F3N9O7 — CID 24764778

IUPAC3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)O)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25Cl2N9O5.C2HF3O2/c1-45-29(44)34-21-8-5-17(6-9-21)24-25(31)37-26(36-24)22(12-16-3-2-4-18(11-16)27(41)42)35-28(43)32-14-19-13-20(30)7-10-23(19)40-15-33-38-39-40;3-2(4,5)1(6)7/h2-11,13,15,22H,12,14H2,1H3,(H,34,44)(H,36,37)(H,41,42)(H2,32,35,43);(H,6,7)/t22-;/m0./s1
InChIKeySETXSNANOKCQFP-FTBISJDPSA-N
MW764.50 g/mol
LogP5.65
Rot. Bonds10

About 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid

3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 24764778) has the molecular formula C31H26Cl2F3N9O7 and a molecular weight of 764.50 g/mol. Its IUPAC name is 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID24764778
Molecular FormulaC31H26Cl2F3N9O7
Molecular Weight764.50 g/mol
Exact Mass763.13
IUPAC Name3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)O)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25Cl2N9O5.C2HF3O2/c1-45-29(44)34-21-8-5-17(6-9-21)24-25(31)37-26(36-24)22(12-16-3-2-4-18(11-16)27(41)42)35-28(43)32-14-19-13-20(30)7-10-23(19)40-15-33-38-39-40;3-2(4,5)1(6)7/h2-11,13,15,22H,12,14H2,1H3,(H,34,44)(H,36,37)(H,41,42)(H2,32,35,43);(H,6,7)/t22-;/m0./s1
InChIKeySETXSNANOKCQFP-FTBISJDPSA-N
XLogP5.65
TPSA226.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.50
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2e)-N-[(1s)-1-[5-Chloro-4-(4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1h-Imidazol-2-Yl]-3-(4-Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enamide
CID 77108442
Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 24765713
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976401
N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
CID 57976360
(E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 57976370
N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanamide
CID 57976378
methyl N-[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 57976412
methyl N-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 59158230
methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
CID 66743824
methyl N-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate
CID 66744936
US10487086, Example I-84
CID 68097265
methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
CID 89273816

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 24764778) is 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid is COC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)O)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SETXSNANOKCQFP-FTBISJDPSA-N. The full InChI is InChI=1S/C29H25Cl2N9O5.C2HF3O2/c1-45-29(44)34-21-8-5-17(6-9-21)24-25(31)37-26(36-24)22(12-16-3-2-4-18(11-16)27(41)42)35-28(43)32-14-19-13-20(30)7-10-23(19)40-15-33-38-39-40;3-2(4,5)1(6)7/h2-11,13,15,22H,12,14H2,1H3,(H,34,44)(H,36,37)(H,41,42)(H2,32,35,43);(H,6,7)/t22-;/m0./s1.
What are the key properties of 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 764.50 g/mol, XLogP of 5.65, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24764778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).