[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid

C28H41N3O7 — CID 70051236

About [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 70051236) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 70051236
• Molecular Formula: C28H41N3O7
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.29
• IUPAC Name: [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)(C)C(O)(CO)C(=O)N[C@@H](Cc1ccccc1)C(O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
• InChI: InChI=1S/C28H41N3O7/c1-27(2,3)28(38,18-32)25(35)30-21(14-19-10-6-4-7-11-19)23(33)16-29-17-24(34)22(31-26(36)37)15-20-12-8-5-9-13-20/h4-13,21-24,29,31-34,38H,14-18H2,1-3H3,(H,30,35)(H,36,37)/t21-,22-,23?,24+,28?/m0/s1
• InChIKey: ISRTVOIOLGHNIH-UKVBPGIESA-N
• XLogP: 0.67
• TPSA: 171.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid (CID 70051236) is [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid is CC(C)(C)C(O)(CO)C(=O)N[C@@H](Cc1ccccc1)C(O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O.

What is the InChIKey of [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is ISRTVOIOLGHNIH-UKVBPGIESA-N. The full InChI is InChI=1S/C28H41N3O7/c1-27(2,3)28(38,18-32)25(35)30-21(14-19-10-6-4-7-11-19)23(33)16-29-17-24(34)22(31-26(36)37)15-20-12-8-5-9-13-20/h4-13,21-24,29,31-34,38H,14-18H2,1-3H3,(H,30,35)(H,36,37)/t21-,22-,23?,24+,28?/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid?

[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 531.65 g/mol, XLogP of 0.67, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 70051236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).