1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide

C32H41N3O3 — CID 71520866

About 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide (PubChem CID 71520866) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
• PubChem CID: 71520866
• Molecular Formula: C32H41N3O3
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.31
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)c2ccccc2)cc1
• InChI: InChI=1S/C32H41N3O3/c1-4-20-35(21-5-2)32(38)28-18-16-27(17-19-28)31(37)34-29(22-25-12-8-6-9-13-25)30(36)23-33-24(3)26-14-10-7-11-15-26/h6-19,24,29-30,33,36H,4-5,20-23H2,1-3H3,(H,34,37)/t24-,29+,30-/m1/s1
• InChIKey: UGZMMHQVHFQHFH-NRSKXHDUSA-N
• XLogP: 5.00
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide (CID 71520866) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide is CCCN(CCC)C(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)c2ccccc2)cc1.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide?

The InChIKey is UGZMMHQVHFQHFH-NRSKXHDUSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-4-20-35(21-5-2)32(38)28-18-16-27(17-19-28)31(37)34-29(22-25-12-8-6-9-13-25)30(36)23-33-24(3)26-14-10-7-11-15-26/h6-19,24,29-30,33,36H,4-5,20-23H2,1-3H3,(H,34,37)/t24-,29+,30-/m1/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide?

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide has a molecular weight of 515.70 g/mol, XLogP of 5.00, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-N,4-N-dipropylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 71520866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).