(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane

C48H62N10O10S2 — CID 158888753

IUPAC(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](COc1ccccc1C(C)=O)N=[N+]=[N-].CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](N)COc1ccccc1C(C)=O.S.S
InChIInChI=1S/C24H28N6O5.C24H30N4O5.2H2S/c1-15(31)18-10-6-7-11-22(18)35-14-21(29-30-26)19(12-17-8-4-3-5-9-17)28-24(34)20(13-23(25)33)27-16(2)32;1-15(29)18-10-6-7-11-22(18)33-14-19(25)20(12-17-8-4-3-5-9-17)28-24(32)21(13-23(26)31)27-16(2)30;;/h3-11,19-21H,12-14H2,1-2H3,(H2,25,33)(H,27,32)(H,28,34);3-11,19-21H,12-14,25H2,1-2H3,(H2,26,31)(H,27,30)(H,28,32);2*1H2/t19-,20-,21+;19-,20+,21+;;/m01../s1
InChIKeyJDYLZUWEGOAHGN-GEARDNMRSA-N
MW1003.22 g/mol
LogP2.98
Rot. Bonds25

About (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane

(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane (PubChem CID 158888753) has the molecular formula C48H62N10O10S2 and a molecular weight of 1003.22 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane
PubChem CID158888753
Molecular FormulaC48H62N10O10S2
Molecular Weight1003.22 g/mol
Exact Mass1002.41
IUPAC Name(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](COc1ccccc1C(C)=O)N=[N+]=[N-].CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](N)COc1ccccc1C(C)=O.S.S
InChIInChI=1S/C24H28N6O5.C24H30N4O5.2H2S/c1-15(31)18-10-6-7-11-22(18)35-14-21(29-30-26)19(12-17-8-4-3-5-9-17)28-24(34)20(13-23(25)33)27-16(2)32;1-15(29)18-10-6-7-11-22(18)33-14-19(25)20(12-17-8-4-3-5-9-17)28-24(32)21(13-23(26)31)27-16(2)30;;/h3-11,19-21H,12-14H2,1-2H3,(H2,25,33)(H,27,32)(H,28,34);3-11,19-21H,12-14,25H2,1-2H3,(H2,26,31)(H,27,30)(H,28,32);2*1H2/t19-,20-,21+;19-,20+,21+;;/m01../s1
InChIKeyJDYLZUWEGOAHGN-GEARDNMRSA-N
XLogP2.98
TPSA329.96 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.22
LogP ≤ 52.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane with MolForge

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Related Compounds

(2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(4-phenylbenzoyl)amino]butanediamide
CID 10101025
(2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide
CID 10372754
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 503106
(2S)-4-amino-2-[(2-ethoxybenzoyl)amino]-4-oxobutanoic acid
CID 30120326
benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 3011025
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10483007
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanethioic S-acid
CID 53352201
2-acetamido-3-(2-bromophenoxy)propanoic acid
CID 65442968
[(2R)-2-acetamido-3-phenylpropyl] carbamate
CID 138394001
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
ethyl 2-[[2-(2-methylpropoxy)benzoyl]amino]-3-phenylpropanoate
CID 43877625
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22703296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane?
The IUPAC name of (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane (CID 158888753) is (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane?
The canonical SMILES for (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane is CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](COc1ccccc1C(C)=O)N=[N+]=[N-].CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](N)COc1ccccc1C(C)=O.S.S.
What is the InChIKey of (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane?
The InChIKey is JDYLZUWEGOAHGN-GEARDNMRSA-N. The full InChI is InChI=1S/C24H28N6O5.C24H30N4O5.2H2S/c1-15(31)18-10-6-7-11-22(18)35-14-21(29-30-26)19(12-17-8-4-3-5-9-17)28-24(34)20(13-23(25)33)27-16(2)32;1-15(29)18-10-6-7-11-22(18)33-14-19(25)20(12-17-8-4-3-5-9-17)28-24(32)21(13-23(26)31)27-16(2)30;;/h3-11,19-21H,12-14H2,1-2H3,(H2,25,33)(H,27,32)(H,28,34);3-11,19-21H,12-14,25H2,1-2H3,(H2,26,31)(H,27,30)(H,28,32);2*1H2/t19-,20-,21+;19-,20+,21+;;/m01../s1.
What are the key properties of (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane?
(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane has a molecular weight of 1003.22 g/mol, XLogP of 2.98, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-amino-1-phenylbutan-2-yl]butanediamide;(2S)-2-acetamido-N-[(2S,3S)-4-(2-acetylphenoxy)-3-azido-1-phenylbutan-2-yl]butanediamide;sulfane is sourced from PubChem (CID 158888753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).