5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid

C24H38N2O13S3 — CID 175105910

IUPAC5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid
SMILESCCOC(=O)OC(C)OC(=O)C(NC(=O)C(Cc1ccccc1)CC(C(N)CCS(C)(=O)=O)(S(=O)O)S(=O)O)C(C)O
InChIInChI=1S/C24H38N2O13S3/c1-5-37-23(30)39-16(3)38-22(29)20(15(2)27)26-21(28)18(13-17-9-7-6-8-10-17)14-24(40(31)32,41(33)34)19(25)11-12-42(4,35)36/h6-10,15-16,18-20,27H,5,11-14,25H2,1-4H3,(H,26,28)(H,31,32)(H,33,34)
InChIKeyVWMZENOEZBHXLX-UHFFFAOYSA-N
MW658.77 g/mol
LogP0.06
Rot. Bonds17

About 5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid

5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid (PubChem CID 175105910) has the molecular formula C24H38N2O13S3 and a molecular weight of 658.77 g/mol. Its IUPAC name is 5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid.

Molecular Properties

Compound Name5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid
PubChem CID175105910
Molecular FormulaC24H38N2O13S3
Molecular Weight658.77 g/mol
Exact Mass658.15
IUPAC Name5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid
SMILESCCOC(=O)OC(C)OC(=O)C(NC(=O)C(Cc1ccccc1)CC(C(N)CCS(C)(=O)=O)(S(=O)O)S(=O)O)C(C)O
InChIInChI=1S/C24H38N2O13S3/c1-5-37-23(30)39-16(3)38-22(29)20(15(2)27)26-21(28)18(13-17-9-7-6-8-10-17)14-24(40(31)32,41(33)34)19(25)11-12-42(4,35)36/h6-10,15-16,18-20,27H,5,11-14,25H2,1-4H3,(H,26,28)(H,31,32)(H,33,34)
InChIKeyVWMZENOEZBHXLX-UHFFFAOYSA-N
XLogP0.06
TPSA245.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate
CID 175117211
5-amino-7-methylsulfonyl-1-oxo-1-[[1-oxo-1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]propan-2-yl]amino]-2-(thiophen-3-ylmethyl)heptane-4,4-disulfinic acid
CID 175352929
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylsulfonylbutanamide
CID 107860995
1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid
CID 91129964
1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate
CID 122193078
benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate
CID 174940373
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide
CID 56625140
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
ethyl (1-hydroxy-3-phenylpropyl) carbonate
CID 70451495
2-amino-N-ethoxy-3-phenylpropanamide
CID 64974799
(2S)-2-amino-N-ethoxy-3-phenylpropanamide
CID 64974630

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid?
The IUPAC name of 5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid (CID 175105910) is 5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid.
What is the SMILES notation for 5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid?
The canonical SMILES for 5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid is CCOC(=O)OC(C)OC(=O)C(NC(=O)C(Cc1ccccc1)CC(C(N)CCS(C)(=O)=O)(S(=O)O)S(=O)O)C(C)O.
What is the InChIKey of 5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid?
The InChIKey is VWMZENOEZBHXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O13S3/c1-5-37-23(30)39-16(3)38-22(29)20(15(2)27)26-21(28)18(13-17-9-7-6-8-10-17)14-24(40(31)32,41(33)34)19(25)11-12-42(4,35)36/h6-10,15-16,18-20,27H,5,11-14,25H2,1-4H3,(H,26,28)(H,31,32)(H,33,34).
What are the key properties of 5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid?
5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid has a molecular weight of 658.77 g/mol, XLogP of 0.06, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid is sourced from PubChem (CID 175105910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).