[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate

C42H48N6O12S2 — CID 58566169

IUPAC[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)c3scnc23)c2ncsc12)C(C)C
InChIInChI=1S/C42H48N6O12S2/c1-21(2)31(45-41(55)57-5)37(51)47-15-7-9-27(47)39(53)59-17-29(49)25-13-11-23(33-35(25)61-19-43-33)24-12-14-26(36-34(24)44-20-62-36)30(50)18-60-40(54)28-10-8-16-48(28)38(52)32(22(3)4)46-42(56)58-6/h11-14,19-22,27-28,31-32H,7-10,15-18H2,1-6H3,(H,45,55)(H,46,56)/t27-,28-,31-,32-/m0/s1
InChIKeyBIQVYQISROZBLK-KOUWNTBJSA-N
MW893.01 g/mol
LogP4.77
Rot. Bonds15

About [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate

[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 58566169) has the molecular formula C42H48N6O12S2 and a molecular weight of 893.01 g/mol. Its IUPAC name is [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID58566169
Molecular FormulaC42H48N6O12S2
Molecular Weight893.01 g/mol
Exact Mass892.28
IUPAC Name[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)c3scnc23)c2ncsc12)C(C)C
InChIInChI=1S/C42H48N6O12S2/c1-21(2)31(45-41(55)57-5)37(51)47-15-7-9-27(47)39(53)59-17-29(49)25-13-11-23(33-35(25)61-19-43-33)24-12-14-26(36-34(24)44-20-62-36)30(50)18-60-40(54)28-10-8-16-48(28)38(52)32(22(3)4)46-42(56)58-6/h11-14,19-22,27-28,31-32H,7-10,15-18H2,1-6H3,(H,45,55)(H,46,56)/t27-,28-,31-,32-/m0/s1
InChIKeyBIQVYQISROZBLK-KOUWNTBJSA-N
XLogP4.77
TPSA229.80 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.01
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate
CID 58315925
[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 90137453
methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76758680
methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58566058
methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 171350683
methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58315885
methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 155418076
methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57410306
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77253301
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562

Frequently Asked Questions

What is the IUPAC name of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 58566169) is [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)c3scnc23)c2ncsc12)C(C)C.
What is the InChIKey of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is BIQVYQISROZBLK-KOUWNTBJSA-N. The full InChI is InChI=1S/C42H48N6O12S2/c1-21(2)31(45-41(55)57-5)37(51)47-15-7-9-27(47)39(53)59-17-29(49)25-13-11-23(33-35(25)61-19-43-33)24-12-14-26(36-34(24)44-20-62-36)30(50)18-60-40(54)28-10-8-16-48(28)38(52)32(22(3)4)46-42(56)58-6/h11-14,19-22,27-28,31-32H,7-10,15-18H2,1-6H3,(H,45,55)(H,46,56)/t27-,28-,31-,32-/m0/s1.
What are the key properties of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 893.01 g/mol, XLogP of 4.77, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58566169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).