methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H44N8O7S — CID 135270818

IUPACmethyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(Cc1ncc(-c2cc3oc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3s2)[nH]1)C(=O)CNC(=O)OC
InChIInChI=1S/C37H44N8O7S/c1-6-13-44(32(46)19-40-36(48)50-4)20-31-38-18-25(41-31)29-16-28-30(53-29)15-27(52-28)23-11-9-22(10-12-23)24-17-39-34(42-24)26-8-7-14-45(26)35(47)33(21(2)3)43-37(49)51-5/h9-12,15-18,21,26,33H,6-8,13-14,19-20H2,1-5H3,(H,38,41)(H,39,42)(H,40,48)(H,43,49)
InChIKeyBECBNJXHFLLEQP-UHFFFAOYSA-N
MW744.87 g/mol
LogP6.08
Rot. Bonds13

About methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 135270818) has the molecular formula C37H44N8O7S and a molecular weight of 744.87 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID135270818
Molecular FormulaC37H44N8O7S
Molecular Weight744.87 g/mol
Exact Mass744.31
IUPAC Namemethyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(Cc1ncc(-c2cc3oc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3s2)[nH]1)C(=O)CNC(=O)OC
InChIInChI=1S/C37H44N8O7S/c1-6-13-44(32(46)19-40-36(48)50-4)20-31-38-18-25(41-31)29-16-28-30(53-29)15-27(52-28)23-11-9-22(10-12-23)24-17-39-34(42-24)26-8-7-14-45(26)35(47)33(21(2)3)43-37(49)51-5/h9-12,15-18,21,26,33H,6-8,13-14,19-20H2,1-5H3,(H,38,41)(H,39,42)(H,40,48)(H,43,49)
InChIKeyBECBNJXHFLLEQP-UHFFFAOYSA-N
XLogP6.08
TPSA187.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.87
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 135270818) is methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2cc3oc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3s2)[nH]1)C(=O)CNC(=O)OC.
What is the InChIKey of methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BECBNJXHFLLEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O7S/c1-6-13-44(32(46)19-40-36(48)50-4)20-31-38-18-25(41-31)29-16-28-30(53-29)15-27(52-28)23-11-9-22(10-12-23)24-17-39-34(42-24)26-8-7-14-45(26)35(47)33(21(2)3)43-37(49)51-5/h9-12,15-18,21,26,33H,6-8,13-14,19-20H2,1-5H3,(H,38,41)(H,39,42)(H,40,48)(H,43,49).
What are the key properties of methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 744.87 g/mol, XLogP of 6.08, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[5-[4-[5-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 135270818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).