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

C37H51N5O7S — CID 70429370

About benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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 70429370) has the molecular formula C37H51N5O7S and a molecular weight of 709.91 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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: 70429370
• Molecular Formula: C37H51N5O7S
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.35
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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)[C@@H](CO)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H51N5O7S/c1-5-25(4)32(20-43)39-34(45)19-33(44)29(16-24(2)3)40-36(47)31(18-28-22-50-23-38-28)41-35(46)30(17-26-12-8-6-9-13-26)42-37(48)49-21-27-14-10-7-11-15-27/h6-15,22-25,29-33,43-44H,5,16-21H2,1-4H3,(H,39,45)(H,40,47)(H,41,46)(H,42,48)/t25?,29?,30-,31-,32+,33?/m0/s1
• InChIKey: OUGSJNDMWBKNIB-JWNNPURYSA-N
• XLogP: 3.51
• TPSA: 178.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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 70429370) is benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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)[C@@H](CO)NC(=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-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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 OUGSJNDMWBKNIB-JWNNPURYSA-N. The full InChI is InChI=1S/C37H51N5O7S/c1-5-25(4)32(20-43)39-34(45)19-33(44)29(16-24(2)3)40-36(47)31(18-28-22-50-23-38-28)41-35(46)30(17-26-12-8-6-9-13-26)42-37(48)49-21-27-14-10-7-11-15-27/h6-15,22-25,29-33,43-44H,5,16-21H2,1-4H3,(H,39,45)(H,40,47)(H,41,46)(H,42,48)/t25?,29?,30-,31-,32+,33?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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 709.91 g/mol, XLogP of 3.51, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-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 70429370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).