5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate

C22H32N2O12S3-2 — CID 175117211

IUPAC5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate
SMILESCCOC(=O)OC(C)OC(=O)CNC(=O)C(Cc1ccccc1)CC(C(N)CCS(C)(=O)=O)(S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C22H34N2O12S3/c1-4-34-21(27)36-15(2)35-19(25)14-24-20(26)17(12-16-8-6-5-7-9-16)13-22(37(28)29,38(30)31)18(23)10-11-39(3,32)33/h5-9,15,17-18H,4,10-14,23H2,1-3H3,(H,24,26)(H,28,29)(H,30,31)/p-2
InChIKeySEEWZYZXYAQMTD-UHFFFAOYSA-L
MW612.70 g/mol
LogP-0.37
Rot. Bonds16

About 5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate

5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate (PubChem CID 175117211) has the molecular formula C22H32N2O12S3-2 and a molecular weight of 612.70 g/mol. Its IUPAC name is 5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate.

Molecular Properties

Compound Name5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate
PubChem CID175117211
Molecular FormulaC22H32N2O12S3-2
Molecular Weight612.70 g/mol
Exact Mass612.11
IUPAC Name5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate
SMILESCCOC(=O)OC(C)OC(=O)CNC(=O)C(Cc1ccccc1)CC(C(N)CCS(C)(=O)=O)(S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C22H34N2O12S3/c1-4-34-21(27)36-15(2)35-19(25)14-24-20(26)17(12-16-8-6-5-7-9-16)13-22(37(28)29,38(30)31)18(23)10-11-39(3,32)33/h5-9,15,17-18H,4,10-14,23H2,1-3H3,(H,24,26)(H,28,29)(H,30,31)/p-2
InChIKeySEEWZYZXYAQMTD-UHFFFAOYSA-L
XLogP-0.37
TPSA231.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid
CID 175105910
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
1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate
CID 154981232
benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
CID 15461800
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylsulfonylbutanamide
CID 107860995
methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate
CID 60914301
ethyl (2R)-2-benzyl-3-(methanesulfonamido)propanoate
CID 94215480
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
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
CID 3036508
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate?
The IUPAC name of 5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate (CID 175117211) is 5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate.
What is the SMILES notation for 5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate?
The canonical SMILES for 5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate is CCOC(=O)OC(C)OC(=O)CNC(=O)C(Cc1ccccc1)CC(C(N)CCS(C)(=O)=O)(S(=O)[O-])S(=O)[O-].
What is the InChIKey of 5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate?
The InChIKey is SEEWZYZXYAQMTD-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H34N2O12S3/c1-4-34-21(27)36-15(2)35-19(25)14-24-20(26)17(12-16-8-6-5-7-9-16)13-22(37(28)29,38(30)31)18(23)10-11-39(3,32)33/h5-9,15,17-18H,4,10-14,23H2,1-3H3,(H,24,26)(H,28,29)(H,30,31)/p-2.
What are the key properties of 5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate?
5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate has a molecular weight of 612.70 g/mol, XLogP of -0.37, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate is sourced from PubChem (CID 175117211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).