methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate

C30H27Cl2N9O5 — CID 66938895

IUPACmethyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)OC)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H27Cl2N9O5/c1-45-28(42)19-5-3-4-17(12-19)13-23(27-37-25(26(32)38-27)18-6-9-22(10-7-18)35-30(44)46-2)36-29(43)33-15-20-14-21(31)8-11-24(20)41-16-34-39-40-41/h3-12,14,16,23H,13,15H2,1-2H3,(H,35,44)(H,37,38)(H2,33,36,43)/t23-/m0/s1
InChIKeyGIJCHFOEVGHKQT-QHCPKHFHSA-N
MW664.51 g/mol
LogP5.11
Rot. Bonds10

About methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate

methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate (PubChem CID 66938895) has the molecular formula C30H27Cl2N9O5 and a molecular weight of 664.51 g/mol. Its IUPAC name is methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate
PubChem CID66938895
Molecular FormulaC30H27Cl2N9O5
Molecular Weight664.51 g/mol
Exact Mass663.15
IUPAC Namemethyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)OC)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H27Cl2N9O5/c1-45-28(42)19-5-3-4-17(12-19)13-23(27-37-25(26(32)38-27)18-6-9-22(10-7-18)35-30(44)46-2)36-29(43)33-15-20-14-21(31)8-11-24(20)41-16-34-39-40-41/h3-12,14,16,23H,13,15H2,1-2H3,(H,35,44)(H,37,38)(H2,33,36,43)/t23-/m0/s1
InChIKeyGIJCHFOEVGHKQT-QHCPKHFHSA-N
XLogP5.11
TPSA178.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.51
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate?
The IUPAC name of methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate (CID 66938895) is methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate?
The canonical SMILES for methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate is COC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)OC)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate?
The InChIKey is GIJCHFOEVGHKQT-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27Cl2N9O5/c1-45-28(42)19-5-3-4-17(12-19)13-23(27-37-25(26(32)38-27)18-6-9-22(10-7-18)35-30(44)46-2)36-29(43)33-15-20-14-21(31)8-11-24(20)41-16-34-39-40-41/h3-12,14,16,23H,13,15H2,1-2H3,(H,35,44)(H,37,38)(H2,33,36,43)/t23-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate?
methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate has a molecular weight of 664.51 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzoate is sourced from PubChem (CID 66938895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).