[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C30H43N3O6 — CID 68792572

About [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68792572) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68792572
• Molecular Formula: C30H43N3O6
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C
• InChI: InChI=1S/C30H43N3O6/c1-29(2,3)25(33-27(36)37)26(35)32-23(18-21-15-11-8-12-16-21)24(34)19-22(17-20-13-9-7-10-14-20)31-28(38)39-30(4,5)6/h7-16,22-25,33-34H,17-19H2,1-6H3,(H,31,38)(H,32,35)(H,36,37)/t22-,23-,24+,25+/m0/s1
• InChIKey: WCIGBEXLRVFPEJ-CXSMSNRLSA-N
• XLogP: 4.28
• TPSA: 136.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68792572) is [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C.

What is the InChIKey of [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is WCIGBEXLRVFPEJ-CXSMSNRLSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-29(2,3)25(33-27(36)37)26(35)32-23(18-21-15-11-8-12-16-21)24(34)19-22(17-20-13-9-7-10-14-20)31-28(38)39-30(4,5)6/h7-16,22-25,33-34H,17-19H2,1-6H3,(H,31,38)(H,32,35)(H,36,37)/t22-,23-,24+,25+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 541.69 g/mol, XLogP of 4.28, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68792572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).