methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C34H40N8O6S2 — CID 134422055

IUPACmethyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
SMILESCCCN(Cc1ncc(-c2ccc3c(c2)Sc2ccc(-c4cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]4)cc2S3)[nH]1)C(=O)CNC(=O)OC
InChIInChI=1S/C34H40N8O6S2/c1-5-11-41(31(43)17-37-33(45)47-3)19-29-35-15-23(39-29)21-7-9-25-27(13-21)49-26-10-8-22(14-28(26)50-25)24-16-36-30(40-24)20-42(12-6-2)32(44)18-38-34(46)48-4/h7-10,13-16H,5-6,11-12,17-20H2,1-4H3,(H,35,39)(H,36,40)(H,37,45)(H,38,46)
InChIKeyFGHOFECYLYRWKJ-UHFFFAOYSA-N
MW720.88 g/mol
LogP5.27
Rot. Bonds14

About methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 134422055) has the molecular formula C34H40N8O6S2 and a molecular weight of 720.88 g/mol. Its IUPAC name is methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
PubChem CID134422055
Molecular FormulaC34H40N8O6S2
Molecular Weight720.88 g/mol
Exact Mass720.25
IUPAC Namemethyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
SMILESCCCN(Cc1ncc(-c2ccc3c(c2)Sc2ccc(-c4cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]4)cc2S3)[nH]1)C(=O)CNC(=O)OC
InChIInChI=1S/C34H40N8O6S2/c1-5-11-41(31(43)17-37-33(45)47-3)19-29-35-15-23(39-29)21-7-9-25-27(13-21)49-26-10-8-22(14-28(26)50-25)24-16-36-30(40-24)20-42(12-6-2)32(44)18-38-34(46)48-4/h7-10,13-16H,5-6,11-12,17-20H2,1-4H3,(H,35,39)(H,36,40)(H,37,45)(H,38,46)
InChIKeyFGHOFECYLYRWKJ-UHFFFAOYSA-N
XLogP5.27
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-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-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 134422055) is methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)Sc2ccc(-c4cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]4)cc2S3)[nH]1)C(=O)CNC(=O)OC.
What is the InChIKey of methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
The InChIKey is FGHOFECYLYRWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O6S2/c1-5-11-41(31(43)17-37-33(45)47-3)19-29-35-15-23(39-29)21-7-9-25-27(13-21)49-26-10-8-22(14-28(26)50-25)24-16-36-30(40-24)20-42(12-6-2)32(44)18-38-34(46)48-4/h7-10,13-16H,5-6,11-12,17-20H2,1-4H3,(H,35,39)(H,36,40)(H,37,45)(H,38,46).
What are the key properties of methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?
methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 720.88 g/mol, XLogP of 5.27, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).