(4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate

C29H35ClN2O8 — CID 118083257

IUPAC(4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate
SMILESCC(=O)CC(=O)C(CO)[C@H](CCO)C[C@H]1CC(=O)c2c(O)c(NC(=O)Oc3ccc(Cl)cc3)cc(N(C)C)c2C1
InChIInChI=1S/C29H35ClN2O8/c1-16(35)10-25(36)22(15-34)18(8-9-33)11-17-12-21-24(32(2)3)14-23(28(38)27(21)26(37)13-17)31-29(39)40-20-6-4-19(30)5-7-20/h4-7,14,17-18,22,33-34,38H,8-13,15H2,1-3H3,(H,31,39)/t17-,18-,22?/m1/s1
InChIKeyWOHFULCLORASJE-XWATYHNTSA-N
MW575.06 g/mol
LogP4.01
Rot. Bonds12

About (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate

(4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate (PubChem CID 118083257) has the molecular formula C29H35ClN2O8 and a molecular weight of 575.06 g/mol. Its IUPAC name is (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate
PubChem CID118083257
Molecular FormulaC29H35ClN2O8
Molecular Weight575.06 g/mol
Exact Mass574.21
IUPAC Name(4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate
SMILESCC(=O)CC(=O)C(CO)[C@H](CCO)C[C@H]1CC(=O)c2c(O)c(NC(=O)Oc3ccc(Cl)cc3)cc(N(C)C)c2C1
InChIInChI=1S/C29H35ClN2O8/c1-16(35)10-25(36)22(15-34)18(8-9-33)11-17-12-21-24(32(2)3)14-23(28(38)27(21)26(37)13-17)31-29(39)40-20-6-4-19(30)5-7-20/h4-7,14,17-18,22,33-34,38H,8-13,15H2,1-3H3,(H,31,39)/t17-,18-,22?/m1/s1
InChIKeyWOHFULCLORASJE-XWATYHNTSA-N
XLogP4.01
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.06
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate?
The IUPAC name of (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate (CID 118083257) is (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate.
What is the SMILES notation for (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate?
The canonical SMILES for (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate is CC(=O)CC(=O)C(CO)[C@H](CCO)C[C@H]1CC(=O)c2c(O)c(NC(=O)Oc3ccc(Cl)cc3)cc(N(C)C)c2C1.
What is the InChIKey of (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate?
The InChIKey is WOHFULCLORASJE-XWATYHNTSA-N. The full InChI is InChI=1S/C29H35ClN2O8/c1-16(35)10-25(36)22(15-34)18(8-9-33)11-17-12-21-24(32(2)3)14-23(28(38)27(21)26(37)13-17)31-29(39)40-20-6-4-19(30)5-7-20/h4-7,14,17-18,22,33-34,38H,8-13,15H2,1-3H3,(H,31,39)/t17-,18-,22?/m1/s1.
What are the key properties of (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate?
(4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate has a molecular weight of 575.06 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-[(6R)-4-(dimethylamino)-1-hydroxy-6-[(2S)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]carbamate is sourced from PubChem (CID 118083257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).