1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate

C37H52N6O5S — CID 135693178

IUPAC1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate
SMILESCC(C)[C@H](CNC(=O)OCc1cncs1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CN1CCN(Cc2ccccc2)C[C@@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C37H52N6O5S/c1-26(2)30(20-39-36(47)48-24-29-19-38-25-49-29)34(45)40-31(18-27-12-8-6-9-13-27)33(44)23-43-17-16-42(21-28-14-10-7-11-15-28)22-32(43)35(46)41-37(3,4)5/h6-15,19,25-26,30-33,44H,16-18,20-24H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)/t30-,31+,32+,33-/m0/s1
InChIKeyNRZDWMRLJJZWDW-FWGCVNADSA-N
MW692.93 g/mol
LogP3.83
Rot. Bonds15

About 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate (PubChem CID 135693178) has the molecular formula C37H52N6O5S and a molecular weight of 692.93 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate
PubChem CID135693178
Molecular FormulaC37H52N6O5S
Molecular Weight692.93 g/mol
Exact Mass692.37
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate
SMILESCC(C)[C@H](CNC(=O)OCc1cncs1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CN1CCN(Cc2ccccc2)C[C@@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C37H52N6O5S/c1-26(2)30(20-39-36(47)48-24-29-19-38-25-49-29)34(45)40-31(18-27-12-8-6-9-13-27)33(44)23-43-17-16-42(21-28-14-10-7-11-15-28)22-32(43)35(46)41-37(3,4)5/h6-15,19,25-26,30-33,44H,16-18,20-24H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)/t30-,31+,32+,33-/m0/s1
InChIKeyNRZDWMRLJJZWDW-FWGCVNADSA-N
XLogP3.83
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.93
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)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 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate (CID 135693178) is 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate is CC(C)[C@H](CNC(=O)OCc1cncs1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CN1CCN(Cc2ccccc2)C[C@@H]1C(=O)NC(C)(C)C.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
The InChIKey is NRZDWMRLJJZWDW-FWGCVNADSA-N. The full InChI is InChI=1S/C37H52N6O5S/c1-26(2)30(20-39-36(47)48-24-29-19-38-25-49-29)34(45)40-31(18-27-12-8-6-9-13-27)33(44)23-43-17-16-42(21-28-14-10-7-11-15-28)22-32(43)35(46)41-37(3,4)5/h6-15,19,25-26,30-33,44H,16-18,20-24H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)/t30-,31+,32+,33-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate has a molecular weight of 692.93 g/mol, XLogP of 3.83, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2R)-2-[[(2R,3S)-4-[(2R)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 135693178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).