(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide

C26H40N2O2 — CID 10070294

IUPAC(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc2ccccc2c1
InChIInChI=1S/C26H40N2O2/c1-5-6-15-28-25(30)19(2)16-24(29)23(27)18-26(3,4)14-13-20-11-12-21-9-7-8-10-22(21)17-20/h7-12,17,19,23-24,29H,5-6,13-16,18,27H2,1-4H3,(H,28,30)/t19-,23+,24+/m1/s1
InChIKeyRUIOMSMIWCEYGG-YGOYIFOWSA-N
MW412.62 g/mol
LogP4.82
Rot. Bonds12

About (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide

(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide (PubChem CID 10070294) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide
PubChem CID10070294
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc2ccccc2c1
InChIInChI=1S/C26H40N2O2/c1-5-6-15-28-25(30)19(2)16-24(29)23(27)18-26(3,4)14-13-20-11-12-21-9-7-8-10-22(21)17-20/h7-12,17,19,23-24,29H,5-6,13-16,18,27H2,1-4H3,(H,28,30)/t19-,23+,24+/m1/s1
InChIKeyRUIOMSMIWCEYGG-YGOYIFOWSA-N
XLogP4.82
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide with MolForge

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Related Compounds

(2R,4S,5S)-9-(3-acetyl-2H-benzimidazol-1-yl)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
CID 67754967
(2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
CID 67802711
(3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide
CID 67755509
2-amino-N-(2-naphthalen-2-ylethyl)propanamide
CID 115152538
ethyl 1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,4-dihydroquinazoline-3-carboxylate
CID 67755604
(2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
CID 67755406
tert-butyl (4R)-4-amino-5-[[(2S)-1-(butylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 139381177
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
CID 10458588
ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate
CID 10344400
(2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
CID 45263616
N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
CID 10004699

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide?
The IUPAC name of (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide (CID 10070294) is (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc2ccccc2c1.
What is the InChIKey of (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide?
The InChIKey is RUIOMSMIWCEYGG-YGOYIFOWSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-5-6-15-28-25(30)19(2)16-24(29)23(27)18-26(3,4)14-13-20-11-12-21-9-7-8-10-22(21)17-20/h7-12,17,19,23-24,29H,5-6,13-16,18,27H2,1-4H3,(H,28,30)/t19-,23+,24+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide?
(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide has a molecular weight of 412.62 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide is sourced from PubChem (CID 10070294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).