benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H49N5O6S — CID 70428704

About benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70428704) has the molecular formula C36H49N5O6S and a molecular weight of 679.88 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 70428704
• Molecular Formula: C36H49N5O6S
• Molecular Weight: 679.88 g/mol
• Exact Mass: 679.34
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H49N5O6S/c1-5-25(4)20-37-33(43)19-32(42)29(16-24(2)3)39-35(45)31(18-28-22-48-23-38-28)40-34(44)30(17-26-12-8-6-9-13-26)41-36(46)47-21-27-14-10-7-11-15-27/h6-15,22-25,29-32,42H,5,16-21H2,1-4H3,(H,37,43)(H,39,45)(H,40,44)(H,41,46)/t25?,29?,30-,31-,32?/m0/s1
• InChIKey: PUACXPLPMUDYHG-VKZGMXFISA-N
• XLogP: 4.15
• TPSA: 158.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.88
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70428704) is benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is PUACXPLPMUDYHG-VKZGMXFISA-N. The full InChI is InChI=1S/C36H49N5O6S/c1-5-25(4)20-37-33(43)19-32(42)29(16-24(2)3)39-35(45)31(18-28-22-48-23-38-28)40-34(44)30(17-26-12-8-6-9-13-26)41-36(46)47-21-27-14-10-7-11-15-27/h6-15,22-25,29-32,42H,5,16-21H2,1-4H3,(H,37,43)(H,39,45)(H,40,44)(H,41,46)/t25?,29?,30-,31-,32?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 679.88 g/mol, XLogP of 4.15, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70428704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).