tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

C32H47N3O6 — CID 5479283

About tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479283) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 5479283
• Molecular Formula: C32H47N3O6
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.35
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCO
• InChI: InChI=1S/C32H47N3O6/c1-6-22(2)28(30(39)33-17-18-36)35-29(38)25(19-23-13-9-7-10-14-23)21-27(37)26(20-24-15-11-8-12-16-24)34-31(40)41-32(3,4)5/h7-16,22,25-28,36-37H,6,17-21H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/t22?,25-,26+,27+,28+/m1/s1
• InChIKey: PKOHXONANBPFJD-IMTOTEDBSA-N
• XLogP: 3.37
• TPSA: 136.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479283) is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCO.

What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is PKOHXONANBPFJD-IMTOTEDBSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-6-22(2)28(30(39)33-17-18-36)35-29(38)25(19-23-13-9-7-10-14-23)21-27(37)26(20-24-15-11-8-12-16-24)34-31(40)41-32(3,4)5/h7-16,22,25-28,36-37H,6,17-21H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/t22?,25-,26+,27+,28+/m1/s1.

What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 569.74 g/mol, XLogP of 3.37, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).