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

C29H25Cl2N9O5 — CID 24764779

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
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)O)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C29H25Cl2N9O5/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/h2-11,13,15,22H,12,14H2,1H3,(H,34,44)(H,36,37)(H,41,42)(H2,32,35,43)/t22-/m0/s1
InChIKeyPDESQMKFFLXUOY-QFIPXVFZSA-N
MW650.48 g/mol
LogP5.02
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

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 (PubChem CID 24764779) has the molecular formula C29H25Cl2N9O5 and a molecular weight of 650.48 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.

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
PubChem CID24764779
Molecular FormulaC29H25Cl2N9O5
Molecular Weight650.48 g/mol
Exact Mass649.14
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
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)O)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C29H25Cl2N9O5/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/h2-11,13,15,22H,12,14H2,1H3,(H,34,44)(H,36,37)(H,41,42)(H2,32,35,43)/t22-/m0/s1
InChIKeyPDESQMKFFLXUOY-QFIPXVFZSA-N
XLogP5.02
TPSA189.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.48
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 with MolForge

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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?
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 (CID 24764779) 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.
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?
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 is COC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)O)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
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?
The InChIKey is PDESQMKFFLXUOY-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H25Cl2N9O5/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/h2-11,13,15,22H,12,14H2,1H3,(H,34,44)(H,36,37)(H,41,42)(H2,32,35,43)/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?
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 has a molecular weight of 650.48 g/mol, XLogP of 5.02, 10 rotatable bonds, 5 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 24764779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).