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

C32H50Cl2N2O2S2 — CID 70401632

IUPAC(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C32H48N2O2S2.2ClH/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;2*1H/t29-,30-;;/m0../s1
InChIKeyRQNUAZCQWQSCPX-ARDORAJISA-N
MW629.80 g/mol
LogP7.48
Rot. Bonds23

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

(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride (PubChem CID 70401632) has the molecular formula C32H50Cl2N2O2S2 and a molecular weight of 629.80 g/mol. Its IUPAC name is (2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride
PubChem CID70401632
Molecular FormulaC32H50Cl2N2O2S2
Molecular Weight629.80 g/mol
Exact Mass628.27
IUPAC Name(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C32H48N2O2S2.2ClH/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;2*1H/t29-,30-;;/m0../s1
InChIKeyRQNUAZCQWQSCPX-ARDORAJISA-N
XLogP7.48
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 57.48
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
N-[(2R)-3-oxo-1-phenylhept-6-en-2-yl]-1-phenylmethanesulfonamide
CID 154720321
(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 66560597
3-Phenylthioalanine-dl S-(2-aminoethyl) ester
CID 577523
3-Amino-5-methylsulfanyl-1-phenylpentan-2-one
CID 18399509
S-benzyl 2-amino-3-phenylpropanethioate
CID 44135341
5-Benzylsulphanyl-7-amino-5,7,8,9-tetrahydrobenzocyclohepten-6-one hydrochloride
CID 56846745
7-Amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 56846746
(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3amine
CID 57166858
(2S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-dione
CID 57223184
2,5-Diamino-1,6-diphenylhexane-3,4-dione
CID 66760765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride (CID 70401632) is (2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride?
The InChIKey is RQNUAZCQWQSCPX-ARDORAJISA-N. The full InChI is InChI=1S/C32H48N2O2S2.2ClH/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;2*1H/t29-,30-;;/m0../s1.
What are the key properties of (2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride?
(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride has a molecular weight of 629.80 g/mol, XLogP of 7.48, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride is sourced from PubChem (CID 70401632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).