(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate

C42H62N6O7S — CID 135734340

IUPAC(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate
SMILESCOc1ccc(CN2CCN(C[C@H](O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CNC(=O)OCc3csc(C(C)C)n3)C(C)C)[C@@H](C(=O)NC(C)(C)C)C2)cc1OC
InChIInChI=1S/C42H62N6O7S/c1-27(2)32(21-43-41(52)55-25-31-26-56-40(44-31)28(3)4)38(50)45-33(19-29-13-11-10-12-14-29)35(49)24-48-18-17-47(23-34(48)39(51)46-42(5,6)7)22-30-15-16-36(53-8)37(20-30)54-9/h10-16,20,26-28,32-35,49H,17-19,21-25H2,1-9H3,(H,43,52)(H,45,50)(H,46,51)/t32-,33+,34+,35-/m0/s1
InChIKeyQNJZGDHZTRQJLD-FLLNZLDLSA-N
MW795.06 g/mol
LogP4.97
Rot. Bonds18

About (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate

(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate (PubChem CID 135734340) has the molecular formula C42H62N6O7S and a molecular weight of 795.06 g/mol. Its IUPAC name is (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Name(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate
PubChem CID135734340
Molecular FormulaC42H62N6O7S
Molecular Weight795.06 g/mol
Exact Mass794.44
IUPAC Name(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate
SMILESCOc1ccc(CN2CCN(C[C@H](O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CNC(=O)OCc3csc(C(C)C)n3)C(C)C)[C@@H](C(=O)NC(C)(C)C)C2)cc1OC
InChIInChI=1S/C42H62N6O7S/c1-27(2)32(21-43-41(52)55-25-31-26-56-40(44-31)28(3)4)38(50)45-33(19-29-13-11-10-12-14-29)35(49)24-48-18-17-47(23-34(48)39(51)46-42(5,6)7)22-30-15-16-36(53-8)37(20-30)54-9/h10-16,20,26-28,32-35,49H,17-19,21-25H2,1-9H3,(H,43,52)(H,45,50)(H,46,51)/t32-,33+,34+,35-/m0/s1
InChIKeyQNJZGDHZTRQJLD-FLLNZLDLSA-N
XLogP4.97
TPSA154.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.06
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
The IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate (CID 135734340) is (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate.
What is the SMILES notation for (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
The canonical SMILES for (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate is COc1ccc(CN2CCN(C[C@H](O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CNC(=O)OCc3csc(C(C)C)n3)C(C)C)[C@@H](C(=O)NC(C)(C)C)C2)cc1OC.
What is the InChIKey of (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
The InChIKey is QNJZGDHZTRQJLD-FLLNZLDLSA-N. The full InChI is InChI=1S/C42H62N6O7S/c1-27(2)32(21-43-41(52)55-25-31-26-56-40(44-31)28(3)4)38(50)45-33(19-29-13-11-10-12-14-29)35(49)24-48-18-17-47(23-34(48)39(51)46-42(5,6)7)22-30-15-16-36(53-8)37(20-30)54-9/h10-16,20,26-28,32-35,49H,17-19,21-25H2,1-9H3,(H,43,52)(H,45,50)(H,46,51)/t32-,33+,34+,35-/m0/s1.
What are the key properties of (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate has a molecular weight of 795.06 g/mol, XLogP of 4.97, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 135734340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).