(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide

C22H30N4O2S2 — CID 10388888

IUPAC(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NCCSSCCNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C22H30N4O2S2/c23-19(15-17-7-3-1-4-8-17)21(27)25-11-13-29-30-14-12-26-22(28)20(24)16-18-9-5-2-6-10-18/h1-10,19-20H,11-16,23-24H2,(H,25,27)(H,26,28)/t19-,20-/m0/s1
InChIKeyGZRWLIJQWTUFBI-PMACEKPBSA-N
MW446.64 g/mol
LogP1.74
Rot. Bonds13

About (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide

(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide (PubChem CID 10388888) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
PubChem CID10388888
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NCCSSCCNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C22H30N4O2S2/c23-19(15-17-7-3-1-4-8-17)21(27)25-11-13-29-30-14-12-26-22(28)20(24)16-18-9-5-2-6-10-18/h1-10,19-20H,11-16,23-24H2,(H,25,27)(H,26,28)/t19-,20-/m0/s1
InChIKeyGZRWLIJQWTUFBI-PMACEKPBSA-N
XLogP1.74
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2S)-2-amino-N-(3-methylbutyl)-3-phenylpropanamide
CID 10399143
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
(2R)-2-amino-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 78984684
(2S)-2-amino-N-(3,3-dimethylbutyl)-3-phenylpropanamide
CID 83306119
(2S)-2-amino-N-[(3R)-3-hydroxybutyl]-3-phenylpropanamide
CID 97183881
(2S)-2-amino-N-(3,3-dimethylbutyl)-3-phenylpropanamide;hydrochloride
CID 119279534
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
(2R)-2-amino-N-but-2-ynyl-3-phenylpropanamide
CID 104861124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide (CID 10388888) is (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)NCCSSCCNC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide?
The InChIKey is GZRWLIJQWTUFBI-PMACEKPBSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c23-19(15-17-7-3-1-4-8-17)21(27)25-11-13-29-30-14-12-26-22(28)20(24)16-18-9-5-2-6-10-18/h1-10,19-20H,11-16,23-24H2,(H,25,27)(H,26,28)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide?
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide has a molecular weight of 446.64 g/mol, XLogP of 1.74, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 10388888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).