(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide

C49H84N4O4 — CID 122226234

IUPAC(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide
SMILESCCCCCCCCCCOc1ccc(CN[C@H](C(=O)NCCCCCNC(=O)[C@@H](NCc2ccc(OCCCCCCCCCC)cc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C49H84N4O4/c1-7-9-11-13-15-17-19-24-36-56-44-30-26-42(27-31-44)38-52-46(40(3)4)48(54)50-34-22-21-23-35-51-49(55)47(41(5)6)53-39-43-28-32-45(33-29-43)57-37-25-20-18-16-14-12-10-8-2/h26-33,40-41,46-47,52-53H,7-25,34-39H2,1-6H3,(H,50,54)(H,51,55)/t46-,47-/m0/s1
InChIKeyPWUTXBODHLTBHW-MVRBIKRMSA-N
MW793.24 g/mol
LogP11.06
Rot. Bonds36

About (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide

(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide (PubChem CID 122226234) has the molecular formula C49H84N4O4 and a molecular weight of 793.24 g/mol. Its IUPAC name is (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide
PubChem CID122226234
Molecular FormulaC49H84N4O4
Molecular Weight793.24 g/mol
Exact Mass792.65
IUPAC Name(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide
SMILESCCCCCCCCCCOc1ccc(CN[C@H](C(=O)NCCCCCNC(=O)[C@@H](NCc2ccc(OCCCCCCCCCC)cc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C49H84N4O4/c1-7-9-11-13-15-17-19-24-36-56-44-30-26-42(27-31-44)38-52-46(40(3)4)48(54)50-34-22-21-23-35-51-49(55)47(41(5)6)53-39-43-28-32-45(33-29-43)57-37-25-20-18-16-14-12-10-8-2/h26-33,40-41,46-47,52-53H,7-25,34-39H2,1-6H3,(H,50,54)(H,51,55)/t46-,47-/m0/s1
InChIKeyPWUTXBODHLTBHW-MVRBIKRMSA-N
XLogP11.06
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.24
LogP ≤ 511.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide with MolForge

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Related Compounds

methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate
CID 43723511
(2R)-2-[(4-pentoxyphenyl)methylamino]propanamide
CID 93037212
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827685
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid
CID 142267694
N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55868555
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
N-decyl-3-(4-ethylphenoxy)propanamide
CID 108795844
4-butoxy-N-hexadecylbenzamide
CID 4936106
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164
N-pentyl-2-(2-phenoxyethylamino)propanamide
CID 60720089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide (CID 122226234) is (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide is CCCCCCCCCCOc1ccc(CN[C@H](C(=O)NCCCCCNC(=O)[C@@H](NCc2ccc(OCCCCCCCCCC)cc2)C(C)C)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide?
The InChIKey is PWUTXBODHLTBHW-MVRBIKRMSA-N. The full InChI is InChI=1S/C49H84N4O4/c1-7-9-11-13-15-17-19-24-36-56-44-30-26-42(27-31-44)38-52-46(40(3)4)48(54)50-34-22-21-23-35-51-49(55)47(41(5)6)53-39-43-28-32-45(33-29-43)57-37-25-20-18-16-14-12-10-8-2/h26-33,40-41,46-47,52-53H,7-25,34-39H2,1-6H3,(H,50,54)(H,51,55)/t46-,47-/m0/s1.
What are the key properties of (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide?
(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide has a molecular weight of 793.24 g/mol, XLogP of 11.06, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide is sourced from PubChem (CID 122226234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).