(4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen

C26H35N3O9 — CID 159632479

IUPAC(4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen
SMILESNC(=O)CC(=O)[C@@](O)(CO)C(CCO)CC1CC(=O)c2c(O)ccc(CCC(=O)c3cc(=O)[nH]cn3)c2C1.[H][H].[H][H]
InChIInChI=1S/C26H31N3O9.2H2/c27-23(36)11-22(35)26(38,12-31)16(5-6-30)7-14-8-17-15(2-4-20(33)25(17)21(34)9-14)1-3-19(32)18-10-24(37)29-13-28-18;;/h2,4,10,13-14,16,30-31,33,38H,1,3,5-9,11-12H2,(H2,27,36)(H,28,29,37);2*1H/t14?,16?,26-;;/m1../s1
InChIKeyMPHOEVVUMAAUED-WGXBFMMBSA-N
MW533.58 g/mol
LogP0.08
Rot. Bonds13

About (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen

(4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen (PubChem CID 159632479) has the molecular formula C26H35N3O9 and a molecular weight of 533.58 g/mol. Its IUPAC name is (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen.

Molecular Properties

Compound Name(4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen
PubChem CID159632479
Molecular FormulaC26H35N3O9
Molecular Weight533.58 g/mol
Exact Mass533.24
IUPAC Name(4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen
SMILESNC(=O)CC(=O)[C@@](O)(CO)C(CCO)CC1CC(=O)c2c(O)ccc(CCC(=O)c3cc(=O)[nH]cn3)c2C1.[H][H].[H][H]
InChIInChI=1S/C26H31N3O9.2H2/c27-23(36)11-22(35)26(38,12-31)16(5-6-30)7-14-8-17-15(2-4-20(33)25(17)21(34)9-14)1-3-19(32)18-10-24(37)29-13-28-18;;/h2,4,10,13-14,16,30-31,33,38H,1,3,5-9,11-12H2,(H2,27,36)(H,28,29,37);2*1H/t14?,16?,26-;;/m1../s1
InChIKeyMPHOEVVUMAAUED-WGXBFMMBSA-N
XLogP0.08
TPSA220.97 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen?
The IUPAC name of (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen (CID 159632479) is (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen.
What is the SMILES notation for (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen?
The canonical SMILES for (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen is NC(=O)CC(=O)[C@@](O)(CO)C(CCO)CC1CC(=O)c2c(O)ccc(CCC(=O)c3cc(=O)[nH]cn3)c2C1.[H][H].[H][H].
What is the InChIKey of (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen?
The InChIKey is MPHOEVVUMAAUED-WGXBFMMBSA-N. The full InChI is InChI=1S/C26H31N3O9.2H2/c27-23(36)11-22(35)26(38,12-31)16(5-6-30)7-14-8-17-15(2-4-20(33)25(17)21(34)9-14)1-3-19(32)18-10-24(37)29-13-28-18;;/h2,4,10,13-14,16,30-31,33,38H,1,3,5-9,11-12H2,(H2,27,36)(H,28,29,37);2*1H/t14?,16?,26-;;/m1../s1.
What are the key properties of (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen?
(4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen has a molecular weight of 533.58 g/mol, XLogP of 0.08, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-4-oxo-8-[3-oxo-3-(6-oxo-1H-pyrimidin-4-yl)propyl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;molecular hydrogen is sourced from PubChem (CID 159632479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).