methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C35H40Cl2N8O6 — CID 134270135

IUPACmethyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
SMILESCCCN(Cc1nc(-c2ccc(-c3ccc(-c4nc([C@]5(C)CCCN5C(=O)CNC(=O)OC)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(=O)CNC(=O)OC
InChIInChI=1S/C35H40Cl2N8O6/c1-5-16-44(26(46)18-38-33(48)50-3)20-25-40-28(30(36)41-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29-31(37)43-32(42-29)35(2)15-6-17-45(35)27(47)19-39-34(49)51-4/h7-14H,5-6,15-20H2,1-4H3,(H,38,48)(H,39,49)(H,40,41)(H,42,43)/t35-/m0/s1
InChIKeyMNHBSWMTKNRNAH-DHUJRADRSA-N
MW739.66 g/mol
LogP5.73
Rot. Bonds12

About methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 134270135) has the molecular formula C35H40Cl2N8O6 and a molecular weight of 739.66 g/mol. Its IUPAC name is methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
PubChem CID134270135
Molecular FormulaC35H40Cl2N8O6
Molecular Weight739.66 g/mol
Exact Mass738.24
IUPAC Namemethyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
SMILESCCCN(Cc1nc(-c2ccc(-c3ccc(-c4nc([C@]5(C)CCCN5C(=O)CNC(=O)OC)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(=O)CNC(=O)OC
InChIInChI=1S/C35H40Cl2N8O6/c1-5-16-44(26(46)18-38-33(48)50-3)20-25-40-28(30(36)41-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29-31(37)43-32(42-29)35(2)15-6-17-45(35)27(47)19-39-34(49)51-4/h7-14H,5-6,15-20H2,1-4H3,(H,38,48)(H,39,49)(H,40,41)(H,42,43)/t35-/m0/s1
InChIKeyMNHBSWMTKNRNAH-DHUJRADRSA-N
XLogP5.73
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.66
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 134270135) is methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(Cc1nc(-c2ccc(-c3ccc(-c4nc([C@]5(C)CCCN5C(=O)CNC(=O)OC)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1)C(=O)CNC(=O)OC.
What is the InChIKey of methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The InChIKey is MNHBSWMTKNRNAH-DHUJRADRSA-N. The full InChI is InChI=1S/C35H40Cl2N8O6/c1-5-16-44(26(46)18-38-33(48)50-3)20-25-40-28(30(36)41-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29-31(37)43-32(42-29)35(2)15-6-17-45(35)27(47)19-39-34(49)51-4/h7-14H,5-6,15-20H2,1-4H3,(H,38,48)(H,39,49)(H,40,41)(H,42,43)/t35-/m0/s1.
What are the key properties of methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 739.66 g/mol, XLogP of 5.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134270135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).