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

C38H54N6O6S — CID 135665869

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate
SMILESCc1nc(COC(=O)NC[C@H](C(=O)N[C@H](Cc2ccccc2)[C@@H](O)CN2CCN(Cc3cccc(O)c3)C[C@@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIInChI=1S/C38H54N6O6S/c1-25(2)31(19-39-37(49)50-23-29-24-51-26(3)40-29)35(47)41-32(18-27-11-8-7-9-12-27)34(46)22-44-16-15-43(20-28-13-10-14-30(45)17-28)21-33(44)36(48)42-38(4,5)6/h7-14,17,24-25,31-34,45-46H,15-16,18-23H2,1-6H3,(H,39,49)(H,41,47)(H,42,48)/t31-,32+,33+,34-/m0/s1
InChIKeyJJMAOTYKKWJBKX-YLWZKEKXSA-N
MW722.95 g/mol
LogP3.85
Rot. Bonds15

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

(2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate (PubChem CID 135665869) has the molecular formula C38H54N6O6S and a molecular weight of 722.95 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate
PubChem CID135665869
Molecular FormulaC38H54N6O6S
Molecular Weight722.95 g/mol
Exact Mass722.38
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate
SMILESCc1nc(COC(=O)NC[C@H](C(=O)N[C@H](Cc2ccccc2)[C@@H](O)CN2CCN(Cc3cccc(O)c3)C[C@@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIInChI=1S/C38H54N6O6S/c1-25(2)31(19-39-37(49)50-23-29-24-51-26(3)40-29)35(47)41-32(18-27-11-8-7-9-12-27)34(46)22-44-16-15-43(20-28-13-10-14-30(45)17-28)21-33(44)36(48)42-38(4,5)6/h7-14,17,24-25,31-34,45-46H,15-16,18-23H2,1-6H3,(H,39,49)(H,41,47)(H,42,48)/t31-,32+,33+,34-/m0/s1
InChIKeyJJMAOTYKKWJBKX-YLWZKEKXSA-N
XLogP3.85
TPSA156.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.95
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate (CID 135665869) is (2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate is Cc1nc(COC(=O)NC[C@H](C(=O)N[C@H](Cc2ccccc2)[C@@H](O)CN2CCN(Cc3cccc(O)c3)C[C@@H]2C(=O)NC(C)(C)C)C(C)C)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
The InChIKey is JJMAOTYKKWJBKX-YLWZKEKXSA-N. The full InChI is InChI=1S/C38H54N6O6S/c1-25(2)31(19-39-37(49)50-23-29-24-51-26(3)40-29)35(47)41-32(18-27-11-8-7-9-12-27)34(46)22-44-16-15-43(20-28-13-10-14-30(45)17-28)21-33(44)36(48)42-38(4,5)6/h7-14,17,24-25,31-34,45-46H,15-16,18-23H2,1-6H3,(H,39,49)(H,41,47)(H,42,48)/t31-,32+,33+,34-/m0/s1.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
(2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate has a molecular weight of 722.95 g/mol, XLogP of 3.85, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 135665869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).