1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate

C29H44N2O11S3 — CID 122193078

IUPAC1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate
SMILESCCOC(=O)OC(C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CCS(C)=O)NC(=O)OC(C)OC(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C29H44N2O11S3/c1-7-38-29(36)42-20(4)39-25(32)16-30-26(33)23(15-22-11-9-8-10-12-22)17-43-44-18-24(13-14-45(6)37)31-28(35)41-21(5)40-27(34)19(2)3/h8-12,19-21,23-24H,7,13-18H2,1-6H3,(H,30,33)(H,31,35)/t20?,21?,23-,24+,45?/m1/s1
InChIKeyUVTAIEXQFOJKMH-WMLRLSGBSA-N
MW692.88 g/mol
LogP3.81
Rot. Bonds20

About 1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate

1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 122193078) has the molecular formula C29H44N2O11S3 and a molecular weight of 692.88 g/mol. Its IUPAC name is 1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate
PubChem CID122193078
Molecular FormulaC29H44N2O11S3
Molecular Weight692.88 g/mol
Exact Mass692.21
IUPAC Name1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate
SMILESCCOC(=O)OC(C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CCS(C)=O)NC(=O)OC(C)OC(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C29H44N2O11S3/c1-7-38-29(36)42-20(4)39-25(32)16-30-26(33)23(15-22-11-9-8-10-12-22)17-43-44-18-24(13-14-45(6)37)31-28(35)41-21(5)40-27(34)19(2)3/h8-12,19-21,23-24H,7,13-18H2,1-6H3,(H,30,33)(H,31,35)/t20?,21?,23-,24+,45?/m1/s1
InChIKeyUVTAIEXQFOJKMH-WMLRLSGBSA-N
XLogP3.81
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate with MolForge

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Related Compounds

1-(1-ethoxyethenoxy)ethyl 2-[[2-benzyl-3-(4-methylsulfanylbutyldisulfanyl)propanoyl]amino]acetate
CID 154981232
5-amino-2-benzyl-1-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinate
CID 175117211
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
CID 3036508
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate
CID 169437128
[1-[2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetyl]oxy-2-methylpropyl] propanoate;2,2,2-trifluoroacetic acid
CID 171930429
1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 11104670
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
(2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide
CID 56624211
ethyl 2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]sulfanylcarbothioylamino]acetate
CID 102422359
1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid
CID 91129964
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 96521336

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 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) is 1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate is CCOC(=O)OC(C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CCS(C)=O)NC(=O)OC(C)OC(=O)C(C)C)Cc1ccccc1.
What is the InChIKey of 1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is UVTAIEXQFOJKMH-WMLRLSGBSA-N. The full InChI is InChI=1S/C29H44N2O11S3/c1-7-38-29(36)42-20(4)39-25(32)16-30-26(33)23(15-22-11-9-8-10-12-22)17-43-44-18-24(13-14-45(6)37)31-28(35)41-21(5)40-27(34)19(2)3/h8-12,19-21,23-24H,7,13-18H2,1-6H3,(H,30,33)(H,31,35)/t20?,21?,23-,24+,45?/m1/s1.
What are the key properties of 1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate?
1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 692.88 g/mol, XLogP of 3.81, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-[[(2S)-2-benzyl-3-[[2-(1-ethoxycarbonyloxyethoxy)-2-oxoethyl]amino]-3-oxopropyl]disulfanyl]-4-methylsulfinylbutan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 122193078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).