methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C33H37N7O4S — CID 58310472

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4o3)cc2)[nH]1)C(C)C
InChIInChI=1S/C33H37N7O4S/c1-18(2)29(39-33(42)43-3)32(41)40-13-5-7-24(40)31-36-16-22(37-31)19-8-10-20(11-9-19)25-14-28-26(44-25)15-27(45-28)23-17-35-30(38-23)21-6-4-12-34-21/h8-11,14-18,21,24,29,34H,4-7,12-13H2,1-3H3,(H,35,38)(H,36,37)(H,39,42)/t21-,24-,29-/m0/s1
InChIKeyYTGYFRRZMWLHOU-OYYXRSNLSA-N
MW627.77 g/mol
LogP6.41
Rot. Bonds8

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58310472) has the molecular formula C33H37N7O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID58310472
Molecular FormulaC33H37N7O4S
Molecular Weight627.77 g/mol
Exact Mass627.26
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4o3)cc2)[nH]1)C(C)C
InChIInChI=1S/C33H37N7O4S/c1-18(2)29(39-33(42)43-3)32(41)40-13-5-7-24(40)31-36-16-22(37-31)19-8-10-20(11-9-19)25-14-28-26(44-25)15-27(45-28)23-17-35-30(38-23)21-6-4-12-34-21/h8-11,14-18,21,24,29,34H,4-7,12-13H2,1-3H3,(H,35,38)(H,36,37)(H,39,42)/t21-,24-,29-/m0/s1
InChIKeyYTGYFRRZMWLHOU-OYYXRSNLSA-N
XLogP6.41
TPSA141.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58310472) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4o3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is YTGYFRRZMWLHOU-OYYXRSNLSA-N. The full InChI is InChI=1S/C33H37N7O4S/c1-18(2)29(39-33(42)43-3)32(41)40-13-5-7-24(40)31-36-16-22(37-31)19-8-10-20(11-9-19)25-14-28-26(44-25)15-27(45-28)23-17-35-30(38-23)21-6-4-12-34-21/h8-11,14-18,21,24,29,34H,4-7,12-13H2,1-3H3,(H,35,38)(H,36,37)(H,39,42)/t21-,24-,29-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 627.77 g/mol, XLogP of 6.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58310472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).