N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide

C29H41N3O7 — CID 24851760

IUPACN-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide
SMILESCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCCNC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C29H41N3O7/c1-18-14-23(34)22(28-27(37)26(36)25(35)24(17-33)39-28)16-21(18)15-20-7-5-19(6-8-20)4-3-9-30-29(38)32-12-10-31(2)11-13-32/h5-8,14,16,24-28,33-37H,3-4,9-13,15,17H2,1-2H3,(H,30,38)/t24-,25-,26+,27-,28+/m1/s1
InChIKeyRSYHOJZBJOMTRE-DFLSAPQXSA-N
MW543.66 g/mol
LogP0.70
Rot. Bonds8

About N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide

N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide (PubChem CID 24851760) has the molecular formula C29H41N3O7 and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide
PubChem CID24851760
Molecular FormulaC29H41N3O7
Molecular Weight543.66 g/mol
Exact Mass543.29
IUPAC NameN-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide
SMILESCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCCNC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C29H41N3O7/c1-18-14-23(34)22(28-27(37)26(36)25(35)24(17-33)39-28)16-21(18)15-20-7-5-19(6-8-20)4-3-9-30-29(38)32-12-10-31(2)11-13-32/h5-8,14,16,24-28,33-37H,3-4,9-13,15,17H2,1-2H3,(H,30,38)/t24-,25-,26+,27-,28+/m1/s1
InChIKeyRSYHOJZBJOMTRE-DFLSAPQXSA-N
XLogP0.70
TPSA145.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide (CID 24851760) is N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide is Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCCNC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is RSYHOJZBJOMTRE-DFLSAPQXSA-N. The full InChI is InChI=1S/C29H41N3O7/c1-18-14-23(34)22(28-27(37)26(36)25(35)24(17-33)39-28)16-21(18)15-20-7-5-19(6-8-20)4-3-9-30-29(38)32-12-10-31(2)11-13-32/h5-8,14,16,24-28,33-37H,3-4,9-13,15,17H2,1-2H3,(H,30,38)/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide?
N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 0.70, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]propyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 24851760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).