cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate

C26H41NO4 — CID 42633464

IUPACcyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate
SMILESCCC1(CC)c2cc(O)ccc2C[C@H](OC)[C@H]1NCCCC(=O)OCC1CCCCC1
InChIInChI=1S/C26H41NO4/c1-4-26(5-2)22-17-21(28)14-13-20(22)16-23(30-3)25(26)27-15-9-12-24(29)31-18-19-10-7-6-8-11-19/h13-14,17,19,23,25,27-28H,4-12,15-16,18H2,1-3H3/t23-,25+/m0/s1
InChIKeyGAGJDQMYXUVCHW-UKILVPOCSA-N
MW431.62 g/mol
LogP4.88
Rot. Bonds10

About cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate

cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate (PubChem CID 42633464) has the molecular formula C26H41NO4 and a molecular weight of 431.62 g/mol. Its IUPAC name is cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate.

Molecular Properties

Compound Namecyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate
PubChem CID42633464
Molecular FormulaC26H41NO4
Molecular Weight431.62 g/mol
Exact Mass431.30
IUPAC Namecyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate
SMILESCCC1(CC)c2cc(O)ccc2C[C@H](OC)[C@H]1NCCCC(=O)OCC1CCCCC1
InChIInChI=1S/C26H41NO4/c1-4-26(5-2)22-17-21(28)14-13-20(22)16-23(30-3)25(26)27-15-9-12-24(29)31-18-19-10-7-6-8-11-19/h13-14,17,19,23,25,27-28H,4-12,15-16,18H2,1-3H3/t23-,25+/m0/s1
InChIKeyGAGJDQMYXUVCHW-UKILVPOCSA-N
XLogP4.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-(cyclohexylmethyl)butanoic acid
CID 46209424
(6S,7S)-8,8-diethyl-6-methoxy-7-[2-(methylamino)ethylamino]-6,7-dihydro-5H-naphthalene-2-carboxamide
CID 66905611
2-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]heptanamide
CID 66674337
2-benzyl-3-[[(2R,3R)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]propanoic acid
CID 66674723
(2R)-2-[2-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]ethyl]hexanoic acid
CID 42633460
(2S)-4-[[(2S,3S)-7-carbamoyl-1,1-diethyl-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]-2-[(4-hydroxycyclohexyl)methyl]butanoic acid
CID 86294366
ethyl 3-[(7-carbamoyl-3-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)amino]propanoate
CID 66674826
cycloheptylmethyl hexanoate
CID 54549126
(6R,7R)-6-methoxy-8,8-dimethyl-7-[3-(methylamino)propylamino]-6,7-dihydro-5H-naphthalene-2-carboxamide
CID 66905155
7-amino-8,8-diethyl-6-propan-2-yloxy-6,7-dihydro-5H-naphthalen-2-ol;hydrochloride
CID 173208290
cycloheptylmethyl tridecanoate
CID 54548120
[3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium
CID 18377141

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate?
The IUPAC name of cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate (CID 42633464) is cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate.
What is the SMILES notation for cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate?
The canonical SMILES for cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate is CCC1(CC)c2cc(O)ccc2C[C@H](OC)[C@H]1NCCCC(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate?
The InChIKey is GAGJDQMYXUVCHW-UKILVPOCSA-N. The full InChI is InChI=1S/C26H41NO4/c1-4-26(5-2)22-17-21(28)14-13-20(22)16-23(30-3)25(26)27-15-9-12-24(29)31-18-19-10-7-6-8-11-19/h13-14,17,19,23,25,27-28H,4-12,15-16,18H2,1-3H3/t23-,25+/m0/s1.
What are the key properties of cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate?
cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate has a molecular weight of 431.62 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate is sourced from PubChem (CID 42633464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).