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

C33H43N7O7 — CID 134422319

IUPACmethyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
SMILESCCCN(CCNC(=O)c1ccc(-c2ccc(-c3cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]3)cc2)cc1)C(=O)CNC(=O)OC
InChIInChI=1S/C33H43N7O7/c1-5-16-39(29(41)20-36-32(44)46-3)18-15-34-31(43)26-13-9-24(10-14-26)23-7-11-25(12-8-23)27-19-35-28(38-27)22-40(17-6-2)30(42)21-37-33(45)47-4/h7-14,19H,5-6,15-18,20-22H2,1-4H3,(H,34,43)(H,35,38)(H,36,44)(H,37,45)
InChIKeyOQASMHYKWKYSJK-UHFFFAOYSA-N
MW649.75 g/mol
LogP3.16
Rot. Bonds16

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

methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 134422319) has the molecular formula C33H43N7O7 and a molecular weight of 649.75 g/mol. Its IUPAC name is methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
PubChem CID134422319
Molecular FormulaC33H43N7O7
Molecular Weight649.75 g/mol
Exact Mass649.32
IUPAC Namemethyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
SMILESCCCN(CCNC(=O)c1ccc(-c2ccc(-c3cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]3)cc2)cc1)C(=O)CNC(=O)OC
InChIInChI=1S/C33H43N7O7/c1-5-16-39(29(41)20-36-32(44)46-3)18-15-34-31(43)26-13-9-24(10-14-26)23-7-11-25(12-8-23)27-19-35-28(38-27)22-40(17-6-2)30(42)21-37-33(45)47-4/h7-14,19H,5-6,15-18,20-22H2,1-4H3,(H,34,43)(H,35,38)(H,36,44)(H,37,45)
InChIKeyOQASMHYKWKYSJK-UHFFFAOYSA-N
XLogP3.16
TPSA175.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.75
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 134422319) is methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(CCNC(=O)c1ccc(-c2ccc(-c3cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]3)cc2)cc1)C(=O)CNC(=O)OC.
What is the InChIKey of methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The InChIKey is OQASMHYKWKYSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O7/c1-5-16-39(29(41)20-36-32(44)46-3)18-15-34-31(43)26-13-9-24(10-14-26)23-7-11-25(12-8-23)27-19-35-28(38-27)22-40(17-6-2)30(42)21-37-33(45)47-4/h7-14,19H,5-6,15-18,20-22H2,1-4H3,(H,34,43)(H,35,38)(H,36,44)(H,37,45).
What are the key properties of methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 649.75 g/mol, XLogP of 3.16, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).