2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one

C32H48N2O2S2 — CID 70401630

IUPAC2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one
SMILESNC(Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C32H48N2O2S2/c33-29(25-27-15-9-7-10-16-27)31(35)19-23-37-21-13-5-3-1-2-4-6-14-22-38-24-20-32(36)30(34)26-28-17-11-8-12-18-28/h7-12,15-18,29-30H,1-6,13-14,19-26,33-34H2
InChIKeyBGQLPKNIRZRURQ-UHFFFAOYSA-N
MW556.88 g/mol
LogP6.63
Rot. Bonds23

About 2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one

2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one (PubChem CID 70401630) has the molecular formula C32H48N2O2S2 and a molecular weight of 556.88 g/mol. Its IUPAC name is 2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one.

Molecular Properties

Compound Name2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one
PubChem CID70401630
Molecular FormulaC32H48N2O2S2
Molecular Weight556.88 g/mol
Exact Mass556.32
IUPAC Name2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one
SMILESNC(Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C32H48N2O2S2/c33-29(25-27-15-9-7-10-16-27)31(35)19-23-37-21-13-5-3-1-2-4-6-14-22-38-24-20-32(36)30(34)26-28-17-11-8-12-18-28/h7-12,15-18,29-30H,1-6,13-14,19-26,33-34H2
InChIKeyBGQLPKNIRZRURQ-UHFFFAOYSA-N
XLogP6.63
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 66560596
2-Amino-3-[(2-amino-3-oxo-3-phenyl-propyl)disulfanyl]-1-phenyl-propan-1-one
CID 333800
3-Amino-1,4-diphenyl-butan-2-one
CID 461252
S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate
CID 15003884
(3S)-3-amino-5-(2-fluorophenyl)-5-methylsulfanylpentan-2-one
CID 70304739
(3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one
CID 173275245
1-Amino-4-[(4-fluorophenyl)methylsulfinyl]-4-phenylbutan-2-one
CID 174392464
N-[(2R)-3-oxo-1-phenylhept-6-en-2-yl]-1-phenylmethanesulfonamide
CID 154720321
N-[(2R)-3-oxo-1-phenylheptan-2-yl]-1-phenylmethanesulfonamide
CID 154720322
N-(2-((Acetylthio)methyl)-3-phenylpropanoyl)glycine S-(2-amino-3-phenylpropyl)thio ester
CID 24838469
(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 66560597
(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 66560603

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one?
The IUPAC name of 2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one (CID 70401630) is 2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one.
What is the SMILES notation for 2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one?
The canonical SMILES for 2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one is NC(Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one?
The InChIKey is BGQLPKNIRZRURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O2S2/c33-29(25-27-15-9-7-10-16-27)31(35)19-23-37-21-13-5-3-1-2-4-6-14-22-38-24-20-32(36)30(34)26-28-17-11-8-12-18-28/h7-12,15-18,29-30H,1-6,13-14,19-26,33-34H2.
What are the key properties of 2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one?
2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one has a molecular weight of 556.88 g/mol, XLogP of 6.63, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one is sourced from PubChem (CID 70401630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).