N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide

C30H46N4O10 — CID 68538857

About N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide

N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide (PubChem CID 68538857) has the molecular formula C30H46N4O10 and a molecular weight of 622.72 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide.

Molecular Properties

• Compound Name: N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide
• PubChem CID: 68538857
• Molecular Formula: C30H46N4O10
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.32
• IUPAC Name: N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide
• 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)NC(C)(C)C(=O)NC(CO)CO)cc1
• InChI: InChI=1S/C30H46N4O10/c1-16(2)23-20(27(34-33-23)44-28-26(41)25(40)24(39)21(15-37)43-28)12-18-10-8-17(9-11-18)6-5-7-22(38)32-30(3,4)29(42)31-19(13-35)14-36/h8-11,16,19,21,24-26,28,35-37,39-41H,5-7,12-15H2,1-4H3,(H,31,42)(H,32,38)(H,33,34)/t21-,24-,25+,26-,28+/m1/s1
• InChIKey: LFJAARQBHNILRH-DEPSJERBSA-N
• XLogP: -1.01
• TPSA: 226.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide?

The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide (CID 68538857) is N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide.

What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide?

The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide 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)NC(C)(C)C(=O)NC(CO)CO)cc1.

What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide?

The InChIKey is LFJAARQBHNILRH-DEPSJERBSA-N. The full InChI is InChI=1S/C30H46N4O10/c1-16(2)23-20(27(34-33-23)44-28-26(41)25(40)24(39)21(15-37)43-28)12-18-10-8-17(9-11-18)6-5-7-22(38)32-30(3,4)29(42)31-19(13-35)14-36/h8-11,16,19,21,24-26,28,35-37,39-41H,5-7,12-15H2,1-4H3,(H,31,42)(H,32,38)(H,33,34)/t21-,24-,25+,26-,28+/m1/s1.

What are the key properties of N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide?

N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide has a molecular weight of 622.72 g/mol, XLogP of -1.01, 15 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[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]butanoylamino]propanamide is sourced from PubChem (CID 68538857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).