[(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate

C30H42N2O3 — CID 174005100

IUPAC[(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate
SMILESCCCN([C@H]1CCc2c(cccc2OC(=O)CCCNC(=O)CCc2ccccc2)C1)[C@H](C)CC
InChIInChI=1S/C30H42N2O3/c1-4-21-32(23(3)5-2)26-17-18-27-25(22-26)13-9-14-28(27)35-30(34)15-10-20-31-29(33)19-16-24-11-7-6-8-12-24/h6-9,11-14,23,26H,4-5,10,15-22H2,1-3H3,(H,31,33)/t23-,26+/m1/s1
InChIKeyGPNXOHFXSHTTEU-BVAGGSTKSA-N
MW478.68 g/mol
LogP5.49
Rot. Bonds13

About [(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate

[(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate (PubChem CID 174005100) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is [(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate.

Molecular Properties

Compound Name[(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate
PubChem CID174005100
Molecular FormulaC30H42N2O3
Molecular Weight478.68 g/mol
Exact Mass478.32
IUPAC Name[(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate
SMILESCCCN([C@H]1CCc2c(cccc2OC(=O)CCCNC(=O)CCc2ccccc2)C1)[C@H](C)CC
InChIInChI=1S/C30H42N2O3/c1-4-21-32(23(3)5-2)26-17-18-27-25(22-26)13-9-14-28(27)35-30(34)15-10-20-31-29(33)19-16-24-11-7-6-8-12-24/h6-9,11-14,23,26H,4-5,10,15-22H2,1-3H3,(H,31,33)/t23-,26+/m1/s1
InChIKeyGPNXOHFXSHTTEU-BVAGGSTKSA-N
XLogP5.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetyl-DL-phenylalanine beta-naphthyl ester
CID 98192
benzyl N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 54762648
N-[(2R,4S)-8-methoxy-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
CID 56834871
N-[(2S,4S)-8-methoxy-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
CID 56834872
N-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)butanamide
CID 10467155
5-Methoxy-2-acetamido tetralin
CID 15650003
N-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-phenylacetamide
CID 10040169
N-(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 44349881
naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate
CID 6951050
N-((2S)-1,2,3,4-Tetrahydro-5-methoxy-2-naphthalenyl)propanamide
CID 53353943
8-methoxy-2-(N-propyl-N-(3'-iodo-4'-hydroxyphenyl)-propionamido-N'-propylamino)tetralin
CID 130765
N-[(2R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 11160310

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate?
The IUPAC name of [(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate (CID 174005100) is [(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate.
What is the SMILES notation for [(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate?
The canonical SMILES for [(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate is CCCN([C@H]1CCc2c(cccc2OC(=O)CCCNC(=O)CCc2ccccc2)C1)[C@H](C)CC.
What is the InChIKey of [(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate?
The InChIKey is GPNXOHFXSHTTEU-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H42N2O3/c1-4-21-32(23(3)5-2)26-17-18-27-25(22-26)13-9-14-28(27)35-30(34)15-10-20-31-29(33)19-16-24-11-7-6-8-12-24/h6-9,11-14,23,26H,4-5,10,15-22H2,1-3H3,(H,31,33)/t23-,26+/m1/s1.
What are the key properties of [(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate?
[(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate has a molecular weight of 478.68 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[[(2R)-butan-2-yl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-(3-phenylpropanoylamino)butanoate is sourced from PubChem (CID 174005100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).