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

C32H43N3O4 — CID 151715310

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

1-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 151715310) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 151715310
• Molecular Formula: C32H43N3O4
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.33
• IUPAC Name: 1-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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)CN[C@H](CO)c2ccccc2)C1
• InChI: InChI=1S/C32H43N3O4/c1-3-18-35(19-4-2)30(38)26-16-11-17-32(21-26,31(33)39)27(20-24-12-7-5-8-13-24)29(37)22-34-28(23-36)25-14-9-6-10-15-25/h5-17,27-29,34,36-37H,3-4,18-23H2,1-2H3,(H2,33,39)/t27-,28-,29+,32?/m1/s1
• InChIKey: RHKUSIUMJBDCPE-CUQCKJRJSA-N
• XLogP: 3.54
• TPSA: 115.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	3.54
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-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 151715310) is 1-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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-[[(1S)-2-hydroxy-1-phenylethyl]amino]-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)CN[C@H](CO)c2ccccc2)C1.

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

The InChIKey is RHKUSIUMJBDCPE-CUQCKJRJSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-3-18-35(19-4-2)30(38)26-16-11-17-32(21-26,31(33)39)27(20-24-12-7-5-8-13-24)29(37)22-34-28(23-36)25-14-9-6-10-15-25/h5-17,27-29,34,36-37H,3-4,18-23H2,1-2H3,(H2,33,39)/t27-,28-,29+,32?/m1/s1.

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

1-[(2S,3R)-3-hydroxy-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 533.71 g/mol, XLogP of 3.54, 15 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-[[(1S)-2-hydroxy-1-phenylethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 151715310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).