bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine

C56H87N7O15S — CID 159607441

IUPACbis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine
SMILESCCCC(=O)OCN(C(=O)[C@H](CC(=O)[C@H](CC)N(C)C)C(C)CC)[C@@H](C[C@H](C)c1nc(C(=O)N[C@H](Cc2ccc(O)cc2)C[C@@H](C)C(=O)O)cs1)C(C)C.CCN(CC)CC.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C41H64N4O8S.C9H8N2O7.C6H15N/c1-11-14-37(48)53-24-45(40(50)32(26(6)12-2)22-36(47)34(13-3)44(9)10)35(25(4)5)20-27(7)39-43-33(23-54-39)38(49)42-30(19-28(8)41(51)52)21-29-15-17-31(46)18-16-29;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-4-7(5-2)6-3/h15-18,23,25-28,30,32,34-35,46H,11-14,19-22,24H2,1-10H3,(H,42,49)(H,51,52);1-4H2;4-6H2,1-3H3/t26?,27-,28+,30-,32+,34-,35-;;/m0../s1
InChIKeyMMGKBJXNVKKQCB-GBYBYQENSA-N
MW1130.41 g/mol
LogP7.53
Rot. Bonds29

About bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine

bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine (PubChem CID 159607441) has the molecular formula C56H87N7O15S and a molecular weight of 1130.41 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Namebis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine
PubChem CID159607441
Molecular FormulaC56H87N7O15S
Molecular Weight1130.41 g/mol
Exact Mass1129.60
IUPAC Namebis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine
SMILESCCCC(=O)OCN(C(=O)[C@H](CC(=O)[C@H](CC)N(C)C)C(C)CC)[C@@H](C[C@H](C)c1nc(C(=O)N[C@H](Cc2ccc(O)cc2)C[C@@H](C)C(=O)O)cs1)C(C)C.CCN(CC)CC.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C41H64N4O8S.C9H8N2O7.C6H15N/c1-11-14-37(48)53-24-45(40(50)32(26(6)12-2)22-36(47)34(13-3)44(9)10)35(25(4)5)20-27(7)39-43-33(23-54-39)38(49)42-30(19-28(8)41(51)52)21-29-15-17-31(46)18-16-29;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-4-7(5-2)6-3/h15-18,23,25-28,30,32,34-35,46H,11-14,19-22,24H2,1-10H3,(H,42,49)(H,51,52);1-4H2;4-6H2,1-3H3/t26?,27-,28+,30-,32+,34-,35-;;/m0../s1
InChIKeyMMGKBJXNVKKQCB-GBYBYQENSA-N
XLogP7.53
TPSA279.97 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.41
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate
CID 159585485
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 158332635
(2R,4S)-4-[[2-[(1S,3S)-1-acetyloxy-3-[butanoyloxymethyl-[(2R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyphenyl]-2-methylpentanoic acid
CID 135229217
N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide
CID 158976655
[[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate
CID 58349399
[[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate
CID 159326501
(2R)-3-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-2-methylpropanoic acid
CID 157352869
(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 138553222
(4R,7R)-4-acetamido-7-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 159481742
(2S)-3-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-3-methyl-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]butanoic acid
CID 159163531
(2R,6S)-2-[[2-[[(3S,5R)-5-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3R)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-6-(4-hydroxyphenyl)-3-methyl-2-oxohexyl]carbamoyloxy]ethyldisulfanyl]methyl]-6-ethyl-4-oxoheptanedioic acid
CID 158692881
[[(1R,3R)-1-hydroxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4,6,6-trimethyl-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
CID 129065593

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine?
The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine (CID 159607441) is bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine.
What is the SMILES notation for bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine?
The canonical SMILES for bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine is CCCC(=O)OCN(C(=O)[C@H](CC(=O)[C@H](CC)N(C)C)C(C)CC)[C@@H](C[C@H](C)c1nc(C(=O)N[C@H](Cc2ccc(O)cc2)C[C@@H](C)C(=O)O)cs1)C(C)C.CCN(CC)CC.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine?
The InChIKey is MMGKBJXNVKKQCB-GBYBYQENSA-N. The full InChI is InChI=1S/C41H64N4O8S.C9H8N2O7.C6H15N/c1-11-14-37(48)53-24-45(40(50)32(26(6)12-2)22-36(47)34(13-3)44(9)10)35(25(4)5)20-27(7)39-43-33(23-54-39)38(49)42-30(19-28(8)41(51)52)21-29-15-17-31(46)18-16-29;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;1-4-7(5-2)6-3/h15-18,23,25-28,30,32,34-35,46H,11-14,19-22,24H2,1-10H3,(H,42,49)(H,51,52);1-4H2;4-6H2,1-3H3/t26?,27-,28+,30-,32+,34-,35-;;/m0../s1.
What are the key properties of bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine?
bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine has a molecular weight of 1130.41 g/mol, XLogP of 7.53, 29 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R,5S)-2-butan-2-yl-5-(dimethylamino)-4-oxoheptanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 159607441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).