5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide

C31H42N4O5S — CID 157152100

About 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide

5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide (PubChem CID 157152100) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
• PubChem CID: 157152100
• Molecular Formula: C31H42N4O5S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.29
• IUPAC Name: 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C[C@@H](O)[C@@H](N)Cc2cccs2)(C(=O)NCc2cccc(OC)c2)C1
• InChI: InChI=1S/C31H42N4O5S/c1-4-11-35(12-5-2)29(38)23-15-22(28(33)37)17-31(18-23,19-27(36)26(32)16-25-10-7-13-41-25)30(39)34-20-21-8-6-9-24(14-21)40-3/h6-10,13-15,17,26-27,36H,4-5,11-12,16,18-20,32H2,1-3H3,(H2,33,37)(H,34,39)/t26-,27+,31?/m0/s1
• InChIKey: ALJKXKYCZIJFGF-VIHOQOLSSA-N
• XLogP: 3.07
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?

The IUPAC name of 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide (CID 157152100) is 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide.

What is the SMILES notation for 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?

The canonical SMILES for 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)C1=CC(C(N)=O)=CC(C[C@@H](O)[C@@H](N)Cc2cccs2)(C(=O)NCc2cccc(OC)c2)C1.

What is the InChIKey of 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?

The InChIKey is ALJKXKYCZIJFGF-VIHOQOLSSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-4-11-35(12-5-2)29(38)23-15-22(28(33)37)17-31(18-23,19-27(36)26(32)16-25-10-7-13-41-25)30(39)34-20-21-8-6-9-24(14-21)40-3/h6-10,13-15,17,26-27,36H,4-5,11-12,16,18-20,32H2,1-3H3,(H2,33,37)(H,34,39)/t26-,27+,31?/m0/s1.

What are the key properties of 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide?

5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide has a molecular weight of 582.77 g/mol, XLogP of 3.07, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-5-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide is sourced from PubChem (CID 157152100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).