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

C27H41N3O4 — CID 154452448

About 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxypropan-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-hydroxypropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 154452448) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxypropan-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-hydroxypropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 154452448
• Molecular Formula: C27H41N3O4
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.31
• IUPAC Name: 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxypropan-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](C)CO)C=CC=C(C(N)=O)C1
• InChI: InChI=1S/C27H41N3O4/c1-4-14-30(15-5-2)26(34)27(13-9-12-22(17-27)25(28)33)23(16-21-10-7-6-8-11-21)24(32)18-29-20(3)19-31/h6-13,20,23-24,29,31-32H,4-5,14-19H2,1-3H3,(H2,28,33)/t20-,23-,24+,27?/m1/s1
• InChIKey: SDEIFQZJARZNNT-QWIASVRZSA-N
• XLogP: 2.18
• TPSA: 115.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	2.18
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-hydroxypropan-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-hydroxypropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 154452448) is 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxypropan-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-hydroxypropan-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-hydroxypropan-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](C)CO)C=CC=C(C(N)=O)C1.

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

The InChIKey is SDEIFQZJARZNNT-QWIASVRZSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-4-14-30(15-5-2)26(34)27(13-9-12-22(17-27)25(28)33)23(16-21-10-7-6-8-11-21)24(32)18-29-20(3)19-31/h6-13,20,23-24,29,31-32H,4-5,14-19H2,1-3H3,(H2,28,33)/t20-,23-,24+,27?/m1/s1.

What are the key properties of 1-[(2S,3R)-3-hydroxy-4-[[(2R)-1-hydroxypropan-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-hydroxypropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 471.64 g/mol, XLogP of 2.18, 14 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-hydroxypropan-2-yl]amino]-1-phenylbutan-2-yl]-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 154452448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).