[(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid

C39H56N6O5S — CID 70075887

IUPAC[(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid
SMILESCC(C)c1nc(CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN2CCN(Cc3ccccc3)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIInChI=1S/C39H56N6O5S/c1-26(2)34(45(38(49)50)22-30-25-51-37(40-30)27(3)4)36(48)41-31(20-28-14-10-8-11-15-28)33(46)24-44-19-18-43(21-29-16-12-9-13-17-29)23-32(44)35(47)42-39(5,6)7/h8-17,25-27,31-34,46H,18-24H2,1-7H3,(H,41,48)(H,42,47)(H,49,50)/t31-,32-,33-,34-/m0/s1
InChIKeyICMCZYYZBMNCGT-CUPIEXAXSA-N
MW720.98 g/mol
LogP4.96
Rot. Bonds15

About [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid

[(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid (PubChem CID 70075887) has the molecular formula C39H56N6O5S and a molecular weight of 720.98 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid
PubChem CID70075887
Molecular FormulaC39H56N6O5S
Molecular Weight720.98 g/mol
Exact Mass720.40
IUPAC Name[(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid
SMILESCC(C)c1nc(CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN2CCN(Cc3ccccc3)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIInChI=1S/C39H56N6O5S/c1-26(2)34(45(38(49)50)22-30-25-51-37(40-30)27(3)4)36(48)41-31(20-28-14-10-8-11-15-28)33(46)24-44-19-18-43(21-29-16-12-9-13-17-29)23-32(44)35(47)42-39(5,6)7/h8-17,25-27,31-34,46H,18-24H2,1-7H3,(H,41,48)(H,42,47)(H,49,50)/t31-,32-,33-,34-/m0/s1
InChIKeyICMCZYYZBMNCGT-CUPIEXAXSA-N
XLogP4.96
TPSA138.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.98
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid?
The IUPAC name of [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid (CID 70075887) is [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid is CC(C)c1nc(CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN2CCN(Cc3ccccc3)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1.
What is the InChIKey of [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid?
The InChIKey is ICMCZYYZBMNCGT-CUPIEXAXSA-N. The full InChI is InChI=1S/C39H56N6O5S/c1-26(2)34(45(38(49)50)22-30-25-51-37(40-30)27(3)4)36(48)41-31(20-28-14-10-8-11-15-28)33(46)24-44-19-18-43(21-29-16-12-9-13-17-29)23-32(44)35(47)42-39(5,6)7/h8-17,25-27,31-34,46H,18-24H2,1-7H3,(H,41,48)(H,42,47)(H,49,50)/t31-,32-,33-,34-/m0/s1.
What are the key properties of [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid?
[(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid has a molecular weight of 720.98 g/mol, XLogP of 4.96, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S,3S)-4-[(2S)-4-benzyl-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid is sourced from PubChem (CID 70075887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).