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

C31H40N4O5 — CID 68792953

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

[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(1-methylpyrrole-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68792953) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(1-methylpyrrole-2-carbonyl)amino]-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-[(1-methylpyrrole-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68792953
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(1-methylpyrrole-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: Cn1cccc1C(=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/C31H40N4O5/c1-31(2,3)27(34-30(39)40)29(38)33-24(19-22-14-9-6-10-15-22)26(36)20-23(18-21-12-7-5-8-13-21)32-28(37)25-16-11-17-35(25)4/h5-17,23-24,26-27,34,36H,18-20H2,1-4H3,(H,32,37)(H,33,38)(H,39,40)/t23-,24-,26+,27+/m0/s1
• InChIKey: SMUUNZBVPKCVCX-ADUOGZPQSA-N
• XLogP: 3.53
• TPSA: 132.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.53
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-[(1-methylpyrrole-2-carbonyl)amino]-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-[(1-methylpyrrole-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68792953) is [(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(1-methylpyrrole-2-carbonyl)amino]-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-[(1-methylpyrrole-2-carbonyl)amino]-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-[(1-methylpyrrole-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is Cn1cccc1C(=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-[(1-methylpyrrole-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is SMUUNZBVPKCVCX-ADUOGZPQSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-31(2,3)27(34-30(39)40)29(38)33-24(19-22-14-9-6-10-15-22)26(36)20-23(18-21-12-7-5-8-13-21)32-28(37)25-16-11-17-35(25)4/h5-17,23-24,26-27,34,36H,18-20H2,1-4H3,(H,32,37)(H,33,38)(H,39,40)/t23-,24-,26+,27+/m0/s1.

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

[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(1-methylpyrrole-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 548.68 g/mol, XLogP of 3.53, 12 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-[(1-methylpyrrole-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68792953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).