methyl N-[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]carbamate

C33H32Cl2N10O5 — CID 24764689

IUPACmethyl N-[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]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)N4CCOCC4)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C33H32Cl2N10O5/c1-49-33(48)38-25-8-5-21(6-9-25)28-29(35)41-30(40-28)26(16-20-3-2-4-22(15-20)31(46)44-11-13-50-14-12-44)39-32(47)36-18-23-17-24(34)7-10-27(23)45-19-37-42-43-45/h2-10,15,17,19,26H,11-14,16,18H2,1H3,(H,38,48)(H,40,41)(H2,36,39,47)/t26-/m0/s1
InChIKeyVSYYQVMUZAGXLV-SANMLTNESA-N
MW719.59 g/mol
LogP4.79
Rot. Bonds10

About methyl N-[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]carbamate

methyl N-[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]carbamate (PubChem CID 24764689) has the molecular formula C33H32Cl2N10O5 and a molecular weight of 719.59 g/mol. Its IUPAC name is methyl N-[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]carbamate.

Molecular Properties

Compound Namemethyl N-[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]carbamate
PubChem CID24764689
Molecular FormulaC33H32Cl2N10O5
Molecular Weight719.59 g/mol
Exact Mass718.19
IUPAC Namemethyl N-[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]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)N4CCOCC4)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C33H32Cl2N10O5/c1-49-33(48)38-25-8-5-21(6-9-25)28-29(35)41-30(40-28)26(16-20-3-2-4-22(15-20)31(46)44-11-13-50-14-12-44)39-32(47)36-18-23-17-24(34)7-10-27(23)45-19-37-42-43-45/h2-10,15,17,19,26H,11-14,16,18H2,1H3,(H,38,48)(H,40,41)(H2,36,39,47)/t26-/m0/s1
InChIKeyVSYYQVMUZAGXLV-SANMLTNESA-N
XLogP4.79
TPSA181.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.59
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[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]carbamate?
The IUPAC name of methyl N-[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]carbamate (CID 24764689) is methyl N-[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]carbamate.
What is the SMILES notation for methyl N-[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]carbamate?
The canonical SMILES for methyl N-[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]carbamate is COC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)N4CCOCC4)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of methyl N-[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]carbamate?
The InChIKey is VSYYQVMUZAGXLV-SANMLTNESA-N. The full InChI is InChI=1S/C33H32Cl2N10O5/c1-49-33(48)38-25-8-5-21(6-9-25)28-29(35)41-30(40-28)26(16-20-3-2-4-22(15-20)31(46)44-11-13-50-14-12-44)39-32(47)36-18-23-17-24(34)7-10-27(23)45-19-37-42-43-45/h2-10,15,17,19,26H,11-14,16,18H2,1H3,(H,38,48)(H,40,41)(H2,36,39,47)/t26-/m0/s1.
What are the key properties of methyl N-[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]carbamate?
methyl N-[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]carbamate has a molecular weight of 719.59 g/mol, XLogP of 4.79, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[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]carbamate is sourced from PubChem (CID 24764689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).