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

C29H45N5O8 — CID 68537705

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

(2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide (PubChem CID 68537705) has the molecular formula C29H45N5O8 and a molecular weight of 591.71 g/mol. Its IUPAC name is (2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide
• PubChem CID: 68537705
• Molecular Formula: C29H45N5O8
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.33
• IUPAC Name: (2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide
• 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)NCCCC[C@H](N)C(N)=O)cc1
• InChI: InChI=1S/C29H45N5O8/c1-16(2)23-19(28(34-33-23)42-29-26(39)25(38)24(37)21(15-35)41-29)14-18-11-9-17(10-12-18)6-5-8-22(36)32-13-4-3-7-20(30)27(31)40/h9-12,16,20-21,24-26,29,35,37-39H,3-8,13-15,30H2,1-2H3,(H2,31,40)(H,32,36)(H,33,34)/t20-,21+,24-,25-,26+,29-/m0/s1
• InChIKey: NDMXPBQAWVJGIX-XUABJKJMSA-N
• XLogP: -0.28
• TPSA: 226.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide (CID 68537705) is (2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide.

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

The canonical SMILES for (2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide 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)NCCCC[C@H](N)C(N)=O)cc1.

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

The InChIKey is NDMXPBQAWVJGIX-XUABJKJMSA-N. The full InChI is InChI=1S/C29H45N5O8/c1-16(2)23-19(28(34-33-23)42-29-26(39)25(38)24(37)21(15-35)41-29)14-18-11-9-17(10-12-18)6-5-8-22(36)32-13-4-3-7-20(30)27(31)40/h9-12,16,20-21,24-26,29,35,37-39H,3-8,13-15,30H2,1-2H3,(H2,31,40)(H,32,36)(H,33,34)/t20-,21+,24-,25-,26+,29-/m0/s1.

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

(2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide has a molecular weight of 591.71 g/mol, XLogP of -0.28, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide is sourced from PubChem (CID 68537705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).