(2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide

C22H31N3OS2 — CID 57255392

IUPAC(2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide
SMILESNCCC[C@@H](N)C(=O)N(CCc1ccccc1)CC(S)SCc1ccccc1
InChIInChI=1S/C22H31N3OS2/c23-14-7-12-20(24)22(26)25(15-13-18-8-3-1-4-9-18)16-21(27)28-17-19-10-5-2-6-11-19/h1-6,8-11,20-21,27H,7,12-17,23-24H2/t20-,21?/m1/s1
InChIKeyDSRRBXGZBPMNRA-VQCQRNETSA-N
MW417.64 g/mol
LogP3.31
Rot. Bonds12

About (2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide

(2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide (PubChem CID 57255392) has the molecular formula C22H31N3OS2 and a molecular weight of 417.64 g/mol. Its IUPAC name is (2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide.

Molecular Properties

Compound Name(2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide
PubChem CID57255392
Molecular FormulaC22H31N3OS2
Molecular Weight417.64 g/mol
Exact Mass417.19
IUPAC Name(2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide
SMILESNCCC[C@@H](N)C(=O)N(CCc1ccccc1)CC(S)SCc1ccccc1
InChIInChI=1S/C22H31N3OS2/c23-14-7-12-20(24)22(26)25(15-13-18-8-3-1-4-9-18)16-21(27)28-17-19-10-5-2-6-11-19/h1-6,8-11,20-21,27H,7,12-17,23-24H2/t20-,21?/m1/s1
InChIKeyDSRRBXGZBPMNRA-VQCQRNETSA-N
XLogP3.31
TPSA72.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,5-diamino-N-(2-hydroxyethyl)-N-(2-phenylethyl)pentanamide
CID 57272495
2-amino-N-benzyl-N-(2-phenylethyl)pentanamide
CID 119264050
(2S)-2-amino-5-phenylpentanethioic S-acid
CID 57090129
(6S)-6,9-diamino-1-phenylnonan-4-one
CID 157262351
(2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide
CID 54279048
8-amino-1-phenyloctan-4-one
CID 116571907
7-phenylheptane-1,4-diamine
CID 174860311
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
2-amino-N-butyl-N-methyl-4-phenylbutanamide
CID 114924840
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-phenylbutanamide
CID 114926898
2-amino-N-pentyl-4-phenyl-N-propan-2-ylbutanamide
CID 114926657
2-amino-7-phenylheptanoic acid
CID 85132413

Frequently Asked Questions

What is the IUPAC name of (2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide?
The IUPAC name of (2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide (CID 57255392) is (2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide.
What is the SMILES notation for (2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide?
The canonical SMILES for (2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide is NCCC[C@@H](N)C(=O)N(CCc1ccccc1)CC(S)SCc1ccccc1.
What is the InChIKey of (2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide?
The InChIKey is DSRRBXGZBPMNRA-VQCQRNETSA-N. The full InChI is InChI=1S/C22H31N3OS2/c23-14-7-12-20(24)22(26)25(15-13-18-8-3-1-4-9-18)16-21(27)28-17-19-10-5-2-6-11-19/h1-6,8-11,20-21,27H,7,12-17,23-24H2/t20-,21?/m1/s1.
What are the key properties of (2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide?
(2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide has a molecular weight of 417.64 g/mol, XLogP of 3.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide is sourced from PubChem (CID 57255392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).