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

C32H49N5O7S — CID 23652164

IUPACN-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
SMILESCC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C32H49N5O7S/c1-19(2)25-22(29(35-34-25)44-30-28(42)27(41)26(40)23(18-38)45-30)17-21-11-9-20(10-12-21)7-6-8-24(39)33-32(3,4)31(43)37-15-13-36(5)14-16-37/h9-12,19,23,26-28,30,38,40-42H,6-8,13-18H2,1-5H3,(H,33,39)(H,34,35)/t23-,26-,27?,28-,30-/m1/s1
InChIKeyCGDVCVQTZHZGFW-AIZVWFMFSA-N
MW647.84 g/mol
LogP1.01
Rot. Bonds12

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

N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide (PubChem CID 23652164) has the molecular formula C32H49N5O7S and a molecular weight of 647.84 g/mol. Its IUPAC name is N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
PubChem CID23652164
Molecular FormulaC32H49N5O7S
Molecular Weight647.84 g/mol
Exact Mass647.34
IUPAC NameN-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
SMILESCC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C32H49N5O7S/c1-19(2)25-22(29(35-34-25)44-30-28(42)27(41)26(40)23(18-38)45-30)17-21-11-9-20(10-12-21)7-6-8-24(39)33-32(3,4)31(43)37-15-13-36(5)14-16-37/h9-12,19,23,26-28,30,38,40-42H,6-8,13-18H2,1-5H3,(H,33,39)(H,34,35)/t23-,26-,27?,28-,30-/m1/s1
InChIKeyCGDVCVQTZHZGFW-AIZVWFMFSA-N
XLogP1.01
TPSA171.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide?
The IUPAC name of N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide (CID 23652164) is N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide.
What is the SMILES notation for N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide?
The canonical SMILES for N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide is CC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)C(O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide?
The InChIKey is CGDVCVQTZHZGFW-AIZVWFMFSA-N. The full InChI is InChI=1S/C32H49N5O7S/c1-19(2)25-22(29(35-34-25)44-30-28(42)27(41)26(40)23(18-38)45-30)17-21-11-9-20(10-12-21)7-6-8-24(39)33-32(3,4)31(43)37-15-13-36(5)14-16-37/h9-12,19,23,26-28,30,38,40-42H,6-8,13-18H2,1-5H3,(H,33,39)(H,34,35)/t23-,26-,27?,28-,30-/m1/s1.
What are the key properties of N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide?
N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide has a molecular weight of 647.84 g/mol, XLogP of 1.01, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide is sourced from PubChem (CID 23652164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).