tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C30H43N3O5 — CID 5479254

About tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479254) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 5479254
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C30H43N3O5/c1-20(2)16-25(27(31)35)32-28(36)23(17-21-12-8-6-9-13-21)19-26(34)24(18-22-14-10-7-11-15-22)33-29(37)38-30(3,4)5/h6-15,20,23-26,34H,16-19H2,1-5H3,(H2,31,35)(H,32,36)(H,33,37)/t23-,24+,25+,26+/m1/s1
• InChIKey: FACAUYLYCYUNSS-RSYZFUPGSA-N
• XLogP: 3.75
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479254) is tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is FACAUYLYCYUNSS-RSYZFUPGSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-20(2)16-25(27(31)35)32-28(36)23(17-21-12-8-6-9-13-21)19-26(34)24(18-22-14-10-7-11-15-22)33-29(37)38-30(3,4)5/h6-15,20,23-26,34H,16-19H2,1-5H3,(H2,31,35)(H,32,36)(H,33,37)/t23-,24+,25+,26+/m1/s1.

What are the key properties of tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 3.75, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).