N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide

C27H42N4O7 — CID 68538720

About N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide

N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide (PubChem CID 68538720) has the molecular formula C27H42N4O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
• PubChem CID: 68538720
• Molecular Formula: C27H42N4O7
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.31
• IUPAC Name: N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
• SMILES: CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NCCCCN)cc1
• InChI: InChI=1S/C27H42N4O7/c1-16(2)22-19(26(31-30-22)38-27-25(36)24(35)23(34)20(15-32)37-27)14-18-10-8-17(9-11-18)6-5-7-21(33)29-13-4-3-12-28/h8-11,16,20,23-25,27,32,34-36H,3-7,12-15,28H2,1-2H3,(H,29,33)(H,30,31)/t20-,23-,24+,25-,27+/m1/s1
• InChIKey: AGYITIIBNIHOBQ-CVMXSPHISA-N
• XLogP: 0.48
• TPSA: 183.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide?

The IUPAC name of N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide (CID 68538720) is N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide.

What is the SMILES notation for N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide?

The canonical SMILES for N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide is CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NCCCCN)cc1.

What is the InChIKey of N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide?

The InChIKey is AGYITIIBNIHOBQ-CVMXSPHISA-N. The full InChI is InChI=1S/C27H42N4O7/c1-16(2)22-19(26(31-30-22)38-27-25(36)24(35)23(34)20(15-32)37-27)14-18-10-8-17(9-11-18)6-5-7-21(33)29-13-4-3-12-28/h8-11,16,20,23-25,27,32,34-36H,3-7,12-15,28H2,1-2H3,(H,29,33)(H,30,31)/t20-,23-,24+,25-,27+/m1/s1.

What are the key properties of N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide?

N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide has a molecular weight of 534.65 g/mol, XLogP of 0.48, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide is sourced from PubChem (CID 68538720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).