ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H52N6O6S2 — CID 53246655

IUPACethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OCC)C(C)C)s4)cc3)cc2)s1)C(C)C
InChIInChI=1S/C42H52N6O6S2/c1-7-53-41(51)45-35(25(3)4)39(49)47-21-9-11-31(47)37-43-23-33(55-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)34-24-44-38(56-34)32-12-10-22-48(32)40(50)36(26(5)6)46-42(52)54-8-2/h13-20,23-26,31-32,35-36H,7-12,21-22H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,35-,36-/m0/s1
InChIKeyKJZDVLGUVSCAGG-VOIOCNMVSA-N
MW801.05 g/mol
LogP8.47
Rot. Bonds13

About ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53246655) has the molecular formula C42H52N6O6S2 and a molecular weight of 801.05 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID53246655
Molecular FormulaC42H52N6O6S2
Molecular Weight801.05 g/mol
Exact Mass800.34
IUPAC Nameethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OCC)C(C)C)s4)cc3)cc2)s1)C(C)C
InChIInChI=1S/C42H52N6O6S2/c1-7-53-41(51)45-35(25(3)4)39(49)47-21-9-11-31(47)37-43-23-33(55-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)34-24-44-38(56-34)32-12-10-22-48(32)40(50)36(26(5)6)46-42(52)54-8-2/h13-20,23-26,31-32,35-36H,7-12,21-22H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,35-,36-/m0/s1
InChIKeyKJZDVLGUVSCAGG-VOIOCNMVSA-N
XLogP8.47
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.05
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-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 ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53246655) is ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OCC)C(C)C)s4)cc3)cc2)s1)C(C)C.
What is the InChIKey of ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KJZDVLGUVSCAGG-VOIOCNMVSA-N. The full InChI is InChI=1S/C42H52N6O6S2/c1-7-53-41(51)45-35(25(3)4)39(49)47-21-9-11-31(47)37-43-23-33(55-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)34-24-44-38(56-34)32-12-10-22-48(32)40(50)36(26(5)6)46-42(52)54-8-2/h13-20,23-26,31-32,35-36H,7-12,21-22H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,35-,36-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 801.05 g/mol, XLogP of 8.47, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53246655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).