N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide

C28H43N5O9 — CID 68944108

About N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide

N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide (PubChem CID 68944108) has the molecular formula C28H43N5O9 and a molecular weight of 593.68 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide
• PubChem CID: 68944108
• Molecular Formula: C28H43N5O9
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.31
• IUPAC Name: N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide
• SMILES: Cc1cc(OCCCNCCC(=O)NCC(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
• InChI: InChI=1S/C28H43N5O9/c1-15(2)23-19(27(33-32-23)42-28-26(39)25(38)24(37)20(14-34)41-28)12-17-5-6-18(11-16(17)3)40-10-4-8-30-9-7-22(36)31-13-21(29)35/h5-6,11,15,20,24-26,28,30,34,37-39H,4,7-10,12-14H2,1-3H3,(H2,29,35)(H,31,36)(H,32,33)/t20-,24-,25+,26-,28+/m1/s1
• InChIKey: LFCQVOSQZKIZDA-HLSNPBEDSA-N
• XLogP: -1.04
• TPSA: 221.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide (CID 68944108) is N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide is Cc1cc(OCCCNCCC(=O)NCC(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C.

What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide?

The InChIKey is LFCQVOSQZKIZDA-HLSNPBEDSA-N. The full InChI is InChI=1S/C28H43N5O9/c1-15(2)23-19(27(33-32-23)42-28-26(39)25(38)24(37)20(14-34)41-28)12-17-5-6-18(11-16(17)3)40-10-4-8-30-9-7-22(36)31-13-21(29)35/h5-6,11,15,20,24-26,28,30,34,37-39H,4,7-10,12-14H2,1-3H3,(H2,29,35)(H,31,36)(H,32,33)/t20-,24-,25+,26-,28+/m1/s1.

What are the key properties of N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide?

N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide has a molecular weight of 593.68 g/mol, XLogP of -1.04, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-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]phenoxy]propylamino]propanamide is sourced from PubChem (CID 68944108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).