5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate

C27H47N3O8 — CID 158690988

IUPAC5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate
SMILESCCNCC(=O)CCc1cc(N(C)C)c2c(c1O)C(=O)CC(CC(CCO)C(CO)C(=O)CC(N)=O)C2.O.[H][H].[H][H]
InChIInChI=1S/C27H41N3O7.H2O.2H2/c1-4-29-14-19(33)6-5-18-12-22(30(2)3)20-10-16(11-24(35)26(20)27(18)37)9-17(7-8-31)21(15-32)23(34)13-25(28)36;;;/h12,16-17,21,29,31-32,37H,4-11,13-15H2,1-3H3,(H2,28,36);1H2;2*1H
InChIKeyUCSDDBHRWXYPPD-UHFFFAOYSA-N
MW541.69 g/mol
LogP0.42
Rot. Bonds16

About 5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate

5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate (PubChem CID 158690988) has the molecular formula C27H47N3O8 and a molecular weight of 541.69 g/mol. Its IUPAC name is 5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate.

Molecular Properties

Compound Name5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate
PubChem CID158690988
Molecular FormulaC27H47N3O8
Molecular Weight541.69 g/mol
Exact Mass541.34
IUPAC Name5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate
SMILESCCNCC(=O)CCc1cc(N(C)C)c2c(c1O)C(=O)CC(CC(CCO)C(CO)C(=O)CC(N)=O)C2.O.[H][H].[H][H]
InChIInChI=1S/C27H41N3O7.H2O.2H2/c1-4-29-14-19(33)6-5-18-12-22(30(2)3)20-10-16(11-24(35)26(20)27(18)37)9-17(7-8-31)21(15-32)23(34)13-25(28)36;;;/h12,16-17,21,29,31-32,37H,4-11,13-15H2,1-3H3,(H2,28,36);1H2;2*1H
InChIKeyUCSDDBHRWXYPPD-UHFFFAOYSA-N
XLogP0.42
TPSA201.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate?
The IUPAC name of 5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate (CID 158690988) is 5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate.
What is the SMILES notation for 5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate?
The canonical SMILES for 5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate is CCNCC(=O)CCc1cc(N(C)C)c2c(c1O)C(=O)CC(CC(CCO)C(CO)C(=O)CC(N)=O)C2.O.[H][H].[H][H].
What is the InChIKey of 5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate?
The InChIKey is UCSDDBHRWXYPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O7.H2O.2H2/c1-4-29-14-19(33)6-5-18-12-22(30(2)3)20-10-16(11-24(35)26(20)27(18)37)9-17(7-8-31)21(15-32)23(34)13-25(28)36;;;/h12,16-17,21,29,31-32,37H,4-11,13-15H2,1-3H3,(H2,28,36);1H2;2*1H.
What are the key properties of 5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate?
5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate has a molecular weight of 541.69 g/mol, XLogP of 0.42, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-(dimethylamino)-6-[4-(ethylamino)-3-oxobutyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen;hydrate is sourced from PubChem (CID 158690988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).