[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid

C28H38N4O5 — CID 67977471

About [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid

[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid (PubChem CID 67977471) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid
• PubChem CID: 67977471
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)N1CCCNC1=O
• InChI: InChI=1S/C28H38N4O5/c1-19(2)25(32-15-9-14-29-27(32)35)26(34)30-22(16-20-10-5-3-6-11-20)18-24(33)23(31-28(36)37)17-21-12-7-4-8-13-21/h3-8,10-13,19,22-25,31,33H,9,14-18H2,1-2H3,(H,29,35)(H,30,34)(H,36,37)/t22-,23-,24-,25-/m0/s1
• InChIKey: YQHKHMBMNVQUBW-QORCZRPOSA-N
• XLogP: 2.78
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid?

The IUPAC name of [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid (CID 67977471) is [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)N1CCCNC1=O.

What is the InChIKey of [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid?

The InChIKey is YQHKHMBMNVQUBW-QORCZRPOSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-19(2)25(32-15-9-14-29-27(32)35)26(34)30-22(16-20-10-5-3-6-11-20)18-24(33)23(31-28(36)37)17-21-12-7-4-8-13-21/h3-8,10-13,19,22-25,31,33H,9,14-18H2,1-2H3,(H,29,35)(H,30,34)(H,36,37)/t22-,23-,24-,25-/m0/s1.

What are the key properties of [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid?

[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid has a molecular weight of 510.64 g/mol, XLogP of 2.78, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid is sourced from PubChem (CID 67977471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).