1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C33H45N3O4 — CID 154452450

About 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 154452450) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 154452450
• Molecular Formula: C33H45N3O4
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.34
• IUPAC Name: 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CN[C@@H](CO)Cc2ccccc2)C=CC=C(C(N)=O)C1
• InChI: InChI=1S/C33H45N3O4/c1-3-18-36(19-4-2)32(40)33(17-11-16-27(22-33)31(34)39)29(21-26-14-9-6-10-15-26)30(38)23-35-28(24-37)20-25-12-7-5-8-13-25/h5-17,28-30,35,37-38H,3-4,18-24H2,1-2H3,(H2,34,39)/t28-,29-,30+,33?/m1/s1
• InChIKey: JMLHVZOOJHEDHS-HCGDCSOYSA-N
• XLogP: 3.41
• TPSA: 115.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 154452450) is 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1([C@H](Cc2ccccc2)[C@@H](O)CN[C@@H](CO)Cc2ccccc2)C=CC=C(C(N)=O)C1.

What is the InChIKey of 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is JMLHVZOOJHEDHS-HCGDCSOYSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-3-18-36(19-4-2)32(40)33(17-11-16-27(22-33)31(34)39)29(21-26-14-9-6-10-15-26)30(38)23-35-28(24-37)20-25-12-7-5-8-13-25/h5-17,28-30,35,37-38H,3-4,18-24H2,1-2H3,(H2,34,39)/t28-,29-,30+,33?/m1/s1.

What are the key properties of 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 547.74 g/mol, XLogP of 3.41, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 154452450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).