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

C31H48N4O4 — CID 151107293

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

1-[(2S,3R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 151107293) has the molecular formula C31H48N4O4 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 151107293
• Molecular Formula: C31H48N4O4
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.37
• IUPAC Name: 1-[(2S,3R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1=CC=CC(C(N)=O)([C@H](Cc2ccccc2)[C@@H](O)CNCCCN2CCOCC2)C1
• InChI: InChI=1S/C31H48N4O4/c1-3-15-35(16-4-2)29(37)26-12-8-13-31(23-26,30(32)38)27(22-25-10-6-5-7-11-25)28(36)24-33-14-9-17-34-18-20-39-21-19-34/h5-8,10-13,27-28,33,36H,3-4,9,14-24H2,1-2H3,(H2,32,38)/t27-,28+,31?/m1/s1
• InChIKey: MPJKDOMICJUKBE-HDYHSKNASA-N
• XLogP: 2.52
• TPSA: 108.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 151107293) is 1-[(2S,3R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

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

The canonical SMILES for 1-[(2S,3R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1=CC=CC(C(N)=O)([C@H](Cc2ccccc2)[C@@H](O)CNCCCN2CCOCC2)C1.

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

The InChIKey is MPJKDOMICJUKBE-HDYHSKNASA-N. The full InChI is InChI=1S/C31H48N4O4/c1-3-15-35(16-4-2)29(37)26-12-8-13-31(23-26,30(32)38)27(22-25-10-6-5-7-11-25)28(36)24-33-14-9-17-34-18-20-39-21-19-34/h5-8,10-13,27-28,33,36H,3-4,9,14-24H2,1-2H3,(H2,32,38)/t27-,28+,31?/m1/s1.

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

1-[(2S,3R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 540.75 g/mol, XLogP of 2.52, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 151107293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).