2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide

C34H38N4O2S2 — CID 87772747

IUPAC2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide
SMILESNC(CSSC[C@@H](N)C(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H38N4O2S2/c35-31(33(39)37(21-27-13-5-1-6-14-27)22-28-15-7-2-8-16-28)25-41-42-26-32(36)34(40)38(23-29-17-9-3-10-18-29)24-30-19-11-4-12-20-30/h1-20,31-32H,21-26,35-36H2/t31-,32?/m1/s1
InChIKeyBOWSSZXATWMSPH-XGDNGBMYSA-N
MW598.84 g/mol
LogP5.48
Rot. Bonds15

About 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide

2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide (PubChem CID 87772747) has the molecular formula C34H38N4O2S2 and a molecular weight of 598.84 g/mol. Its IUPAC name is 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide.

Molecular Properties

Compound Name2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide
PubChem CID87772747
Molecular FormulaC34H38N4O2S2
Molecular Weight598.84 g/mol
Exact Mass598.24
IUPAC Name2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide
SMILESNC(CSSC[C@@H](N)C(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H38N4O2S2/c35-31(33(39)37(21-27-13-5-1-6-14-27)22-28-15-7-2-8-16-28)25-41-42-26-32(36)34(40)38(23-29-17-9-3-10-18-29)24-30-19-11-4-12-20-30/h1-20,31-32H,21-26,35-36H2/t31-,32?/m1/s1
InChIKeyBOWSSZXATWMSPH-XGDNGBMYSA-N
XLogP5.48
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.84
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide with MolForge

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Related Compounds

(3R)-3-amino-N,N-dibenzyl-2-hydroxy-3-phenylpropanamide
CID 67829901
2-amino-N-benzyl-N-ethylbutanediamide
CID 54928160
N,N,N',N'-tetrabenzyl-2,5-dihydroxyhexanediamide
CID 57055872
2-amino-N-benzyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 60938216
2-[(2-amino-4-methylpentanoyl)-benzylamino]acetic acid
CID 70469466
2-amino-N-benzyl-3-(1,3-dioxolan-2-yl)-N-ethylpropanamide
CID 136558524
2-amino-N-benzyl-N-(2-phenylethyl)pentanamide
CID 119264050
2-amino-N-benzyl-N-(cyanomethyl)butanediamide
CID 54916654
(2S)-2-amino-N-(3-amino-3-oxopropyl)-N-benzylbutanamide;hydrochloride
CID 119275227
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
2-amino-5-(dibenzylamino)-5-oxopentanoic acid
CID 69304908
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide?
The IUPAC name of 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide (CID 87772747) is 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide.
What is the SMILES notation for 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide?
The canonical SMILES for 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide is NC(CSSC[C@@H](N)C(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide?
The InChIKey is BOWSSZXATWMSPH-XGDNGBMYSA-N. The full InChI is InChI=1S/C34H38N4O2S2/c35-31(33(39)37(21-27-13-5-1-6-14-27)22-28-15-7-2-8-16-28)25-41-42-26-32(36)34(40)38(23-29-17-9-3-10-18-29)24-30-19-11-4-12-20-30/h1-20,31-32H,21-26,35-36H2/t31-,32?/m1/s1.
What are the key properties of 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide?
2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide has a molecular weight of 598.84 g/mol, XLogP of 5.48, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide is sourced from PubChem (CID 87772747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).