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

C29H45N3O9 — CID 118085379

IUPAChexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate
SMILESCCCCCCOC(=O)NCc1cc(N(C)C)c2c(c1O)C(=O)C[C@H](C[C@@H](CCO)[C@](O)(CO)C(=O)CC(N)=O)C2
InChIInChI=1S/C29H45N3O9/c1-4-5-6-7-10-41-28(39)31-16-19-14-22(32(2)3)21-12-18(13-23(35)26(21)27(19)38)11-20(8-9-33)29(40,17-34)24(36)15-25(30)37/h14,18,20,33-34,38,40H,4-13,15-17H2,1-3H3,(H2,30,37)(H,31,39)/t18-,20-,29-/m1/s1
InChIKeyAUHWSEOUFXUZLI-UMBDKKFESA-N
MW579.69 g/mol
LogP1.57
Rot. Bonds17

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

hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate (PubChem CID 118085379) has the molecular formula C29H45N3O9 and a molecular weight of 579.69 g/mol. Its IUPAC name is hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate.

Molecular Properties

Compound Namehexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate
PubChem CID118085379
Molecular FormulaC29H45N3O9
Molecular Weight579.69 g/mol
Exact Mass579.32
IUPAC Namehexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate
SMILESCCCCCCOC(=O)NCc1cc(N(C)C)c2c(c1O)C(=O)C[C@H](C[C@@H](CCO)[C@](O)(CO)C(=O)CC(N)=O)C2
InChIInChI=1S/C29H45N3O9/c1-4-5-6-7-10-41-28(39)31-16-19-14-22(32(2)3)21-12-18(13-23(35)26(21)27(19)38)11-20(8-9-33)29(40,17-34)24(36)15-25(30)37/h14,18,20,33-34,38,40H,4-13,15-17H2,1-3H3,(H2,30,37)(H,31,39)/t18-,20-,29-/m1/s1
InChIKeyAUHWSEOUFXUZLI-UMBDKKFESA-N
XLogP1.57
TPSA199.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

(4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide
CID 163642476
(4S,5S)-6-(dimethylamino)-5-[[8-(dimethylamino)-6-(4-fluoro-3-methylbutyl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide;molecular hydrogen
CID 158597929
(4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide
CID 158886880
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
6-[[8-(dimethylamino)-6-[4-fluoro-3-(fluoromethyl)butyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione
CID 157230312
5-[[8-(1,3-benzodioxol-5-yl)-6-tert-butyl-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-7-hydroxy-4-(hydroxymethyl)-3-oxoheptanamide
CID 118083303
(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
2,2-dichloropropyl N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 58647460
2,2,2-trichloroethyl N-[[(7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]carbamate
CID 54678712
(4S,4aS,5aR,12aS)-9-[(2-aminopropylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91115461
hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 58461215
heptyl N-prop-2-enylcarbamate
CID 123482137

Frequently Asked Questions

What is the IUPAC name of hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate?
The IUPAC name of hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate (CID 118085379) is hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate.
What is the SMILES notation for hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate?
The canonical SMILES for hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate is CCCCCCOC(=O)NCc1cc(N(C)C)c2c(c1O)C(=O)C[C@H](C[C@@H](CCO)[C@](O)(CO)C(=O)CC(N)=O)C2.
What is the InChIKey of hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate?
The InChIKey is AUHWSEOUFXUZLI-UMBDKKFESA-N. The full InChI is InChI=1S/C29H45N3O9/c1-4-5-6-7-10-41-28(39)31-16-19-14-22(32(2)3)21-12-18(13-23(35)26(21)27(19)38)11-20(8-9-33)29(40,17-34)24(36)15-25(30)37/h14,18,20,33-34,38,40H,4-13,15-17H2,1-3H3,(H2,30,37)(H,31,39)/t18-,20-,29-/m1/s1.
What are the key properties of hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate?
hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate has a molecular weight of 579.69 g/mol, XLogP of 1.57, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate is sourced from PubChem (CID 118085379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).