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

C31H45N3O6 — CID 5479284

About tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-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-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479284) has the molecular formula C31H45N3O6 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-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-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 5479284
• Molecular Formula: C31H45N3O6
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.33
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(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/C31H45N3O6/c1-21(2)27(29(38)32-16-17-35)34-28(37)24(18-22-12-8-6-9-13-22)20-26(36)25(19-23-14-10-7-11-15-23)33-30(39)40-31(3,4)5/h6-15,21,24-27,35-36H,16-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,37)/t24-,25+,26+,27+/m1/s1
• InChIKey: XSTOMTIANVBPAN-WKAQUBQDSA-N
• XLogP: 2.98
• TPSA: 136.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	2.98
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-oxobutan-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-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479284) is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-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-oxobutan-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-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(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-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is XSTOMTIANVBPAN-WKAQUBQDSA-N. The full InChI is InChI=1S/C31H45N3O6/c1-21(2)27(29(38)32-16-17-35)34-28(37)24(18-22-12-8-6-9-13-22)20-26(36)25(19-23-14-10-7-11-15-23)33-30(39)40-31(3,4)5/h6-15,21,24-27,35-36H,16-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,37)/t24-,25+,26+,27+/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-oxobutan-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-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 2.98, 14 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-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).