methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate

C30H41NO4 — CID 130377721

IUPACmethyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCCC[C@]1(C)c2ccc(C(C)C)cc2CC[C@H]1C
InChIInChI=1S/C30H41NO4/c1-20(2)23-13-16-26-24(19-23)12-9-21(3)30(26,4)17-7-6-8-28(33)31-27(29(34)35-5)18-22-10-14-25(32)15-11-22/h10-11,13-16,19-21,27,32H,6-9,12,17-18H2,1-5H3,(H,31,33)/t21-,27-,30+/m1/s1
InChIKeyWPURPUZFQSTQKD-VFSZNHPQSA-N
MW479.66 g/mol
LogP5.82
Rot. Bonds10

About methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate

methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 130377721) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID130377721
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Namemethyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCCC[C@]1(C)c2ccc(C(C)C)cc2CC[C@H]1C
InChIInChI=1S/C30H41NO4/c1-20(2)23-13-16-26-24(19-23)12-9-21(3)30(26,4)17-7-6-8-28(33)31-27(29(34)35-5)18-22-10-14-25(32)15-11-22/h10-11,13-16,19-21,27,32H,6-9,12,17-18H2,1-5H3,(H,31,33)/t21-,27-,30+/m1/s1
InChIKeyWPURPUZFQSTQKD-VFSZNHPQSA-N
XLogP5.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate
CID 130377594
methyl (2S)-2-[[(1R,4aS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 155541308
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 45354039
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
methyl 3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]propanoate
CID 74075388
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate
CID 162972500

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate (CID 130377721) is methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCCC[C@]1(C)c2ccc(C(C)C)cc2CC[C@H]1C.
What is the InChIKey of methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is WPURPUZFQSTQKD-VFSZNHPQSA-N. The full InChI is InChI=1S/C30H41NO4/c1-20(2)23-13-16-26-24(19-23)12-9-21(3)30(26,4)17-7-6-8-28(33)31-27(29(34)35-5)18-22-10-14-25(32)15-11-22/h10-11,13-16,19-21,27,32H,6-9,12,17-18H2,1-5H3,(H,31,33)/t21-,27-,30+/m1/s1.
What are the key properties of methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate?
methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 479.66 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 130377721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).