methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H52N8O6S3 — CID 89491619

IUPACmethyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cc6[nH]c([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6s5)cc4s3)cc2)[nH]1)C(C)C
InChIInChI=1S/C44H52N8O6S3/c1-21(2)36(48-43(55)57-7)41(53)51-19-23(5)13-29(51)38-45-18-28(47-38)25-9-11-26(12-10-25)31-16-33-35(59-31)17-34(60-33)32-15-27-40(61-32)50-39(46-27)30-14-24(6)20-52(30)42(54)37(22(3)4)49-44(56)58-8/h9-12,15-18,21-24,29-30,36-37H,13-14,19-20H2,1-8H3,(H,45,47)(H,46,50)(H,48,55)(H,49,56)/t23-,24-,29-,30-,36-,37-/m0/s1
InChIKeyZYYFFUKYZSWJNX-JFVLSGKPSA-N
MW885.15 g/mol
LogP9.20
Rot. Bonds11

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89491619) has the molecular formula C44H52N8O6S3 and a molecular weight of 885.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID89491619
Molecular FormulaC44H52N8O6S3
Molecular Weight885.15 g/mol
Exact Mass884.32
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cc6[nH]c([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6s5)cc4s3)cc2)[nH]1)C(C)C
InChIInChI=1S/C44H52N8O6S3/c1-21(2)36(48-43(55)57-7)41(53)51-19-23(5)13-29(51)38-45-18-28(47-38)25-9-11-26(12-10-25)31-16-33-35(59-31)17-34(60-33)32-15-27-40(61-32)50-39(46-27)30-14-24(6)20-52(30)42(54)37(22(3)4)49-44(56)58-8/h9-12,15-18,21-24,29-30,36-37H,13-14,19-20H2,1-8H3,(H,45,47)(H,46,50)(H,48,55)(H,49,56)/t23-,24-,29-,30-,36-,37-/m0/s1
InChIKeyZYYFFUKYZSWJNX-JFVLSGKPSA-N
XLogP9.20
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.15
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-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-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89491619) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cc6[nH]c([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6s5)cc4s3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZYYFFUKYZSWJNX-JFVLSGKPSA-N. The full InChI is InChI=1S/C44H52N8O6S3/c1-21(2)36(48-43(55)57-7)41(53)51-19-23(5)13-29(51)38-45-18-28(47-38)25-9-11-26(12-10-25)31-16-33-35(59-31)17-34(60-33)32-15-27-40(61-32)50-39(46-27)30-14-24(6)20-52(30)42(54)37(22(3)4)49-44(56)58-8/h9-12,15-18,21-24,29-30,36-37H,13-14,19-20H2,1-8H3,(H,45,47)(H,46,50)(H,48,55)(H,49,56)/t23-,24-,29-,30-,36-,37-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 885.15 g/mol, XLogP of 9.20, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[2-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89491619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).