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

C30H41NO3 — CID 130377594

IUPACmethyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@]1(C)c2ccc(C(C)C)cc2CC[C@H]1C
InChIInChI=1S/C30H41NO3/c1-21(2)24-16-17-26-25(20-24)15-14-22(3)30(26,4)18-10-9-13-28(32)31-27(29(33)34-5)19-23-11-7-6-8-12-23/h6-8,11-12,16-17,20-22,27H,9-10,13-15,18-19H2,1-5H3,(H,31,32)/t22-,27+,30+/m1/s1
InChIKeyGEVXHNPQZPQEQY-JHIRXSEKSA-N
MW463.66 g/mol
LogP6.11
Rot. Bonds10

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

methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate (PubChem CID 130377594) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate
PubChem CID130377594
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Namemethyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@]1(C)c2ccc(C(C)C)cc2CC[C@H]1C
InChIInChI=1S/C30H41NO3/c1-21(2)24-16-17-26-25(20-24)15-14-22(3)30(26,4)18-10-9-13-28(32)31-27(29(33)34-5)19-23-11-7-6-8-12-23/h6-8,11-12,16-17,20-22,27H,9-10,13-15,18-19H2,1-5H3,(H,31,32)/t22-,27+,30+/m1/s1
InChIKeyGEVXHNPQZPQEQY-JHIRXSEKSA-N
XLogP6.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
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-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
methyl (2S)-3-phenyl-2-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]propanoate
CID 143932319

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate?
The IUPAC name of 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) is methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@]1(C)c2ccc(C(C)C)cc2CC[C@H]1C.
What is the InChIKey of methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate?
The InChIKey is GEVXHNPQZPQEQY-JHIRXSEKSA-N. The full InChI is InChI=1S/C30H41NO3/c1-21(2)24-16-17-26-25(20-24)15-14-22(3)30(26,4)18-10-9-13-28(32)31-27(29(33)34-5)19-23-11-7-6-8-12-23/h6-8,11-12,16-17,20-22,27H,9-10,13-15,18-19H2,1-5H3,(H,31,32)/t22-,27+,30+/m1/s1.
What are the key properties of methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate has a molecular weight of 463.66 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[(1S,2R)-1,2-dimethyl-6-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]pentanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 130377594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).