1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea

C32H46N4O7 — CID 71156849

IUPAC1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea
SMILESCc1cc(O)c([C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)cc1Cc1ccc(CCNC(=O)NC(C)(C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C32H46N4O7/c1-20-15-25(38)24(27-18-26(39)29(40)28(19-37)43-27)17-23(20)16-22-7-5-21(6-8-22)9-10-33-31(42)34-32(2,3)30(41)36-13-11-35(4)12-14-36/h5-8,15,17,26-29,37-40H,9-14,16,18-19H2,1-4H3,(H2,33,34,42)/t26-,27-,28-,29+/m1/s1
InChIKeyVGJGWVQLKQZNOH-OLQMUTRHSA-N
MW598.74 g/mol
LogP1.23
Rot. Bonds9

About 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea

1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea (PubChem CID 71156849) has the molecular formula C32H46N4O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea
PubChem CID71156849
Molecular FormulaC32H46N4O7
Molecular Weight598.74 g/mol
Exact Mass598.34
IUPAC Name1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea
SMILESCc1cc(O)c([C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)cc1Cc1ccc(CCNC(=O)NC(C)(C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C32H46N4O7/c1-20-15-25(38)24(27-18-26(39)29(40)28(19-37)43-27)17-23(20)16-22-7-5-21(6-8-22)9-10-33-31(42)34-32(2,3)30(41)36-13-11-35(4)12-14-36/h5-8,15,17,26-29,37-40H,9-14,16,18-19H2,1-4H3,(H2,33,34,42)/t26-,27-,28-,29+/m1/s1
InChIKeyVGJGWVQLKQZNOH-OLQMUTRHSA-N
XLogP1.23
TPSA154.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 51.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea with MolForge

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Related Compounds

1-[2-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea
CID 24851869
4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile
CID 166735989
2-[[4-[4-[[2-butan-2-yl-5-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methoxyphenyl]methyl]phenyl]-2,2-dimethylbut-3-enyl]amino]-2-methyl-1-piperazin-1-ylpropan-1-one
CID 91275529
1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone
CID 137410201
N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108960698
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-(2-phenylethyl)propanamide
CID 108960695
(3S)-6-[7-chloro-6-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 137410232
3,4-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889269
2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889214
2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 166846135
N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 133081859
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]cyclopropanecarboxamide
CID 16889244

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea?
The IUPAC name of 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea (CID 71156849) is 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea.
What is the SMILES notation for 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea?
The canonical SMILES for 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea is Cc1cc(O)c([C@H]2C[C@@H](O)[C@H](O)[C@@H](CO)O2)cc1Cc1ccc(CCNC(=O)NC(C)(C)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea?
The InChIKey is VGJGWVQLKQZNOH-OLQMUTRHSA-N. The full InChI is InChI=1S/C32H46N4O7/c1-20-15-25(38)24(27-18-26(39)29(40)28(19-37)43-27)17-23(20)16-22-7-5-21(6-8-22)9-10-33-31(42)34-32(2,3)30(41)36-13-11-35(4)12-14-36/h5-8,15,17,26-29,37-40H,9-14,16,18-19H2,1-4H3,(H2,33,34,42)/t26-,27-,28-,29+/m1/s1.
What are the key properties of 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea?
1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea has a molecular weight of 598.74 g/mol, XLogP of 1.23, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea is sourced from PubChem (CID 71156849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).