(2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate

C32H42N6O12 — CID 169128614

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate
SMILESC/C=C1/C(=O)NC[C@H](CCCCNC(=O)CCCC(=O)ON2C(=O)CCC2=O)NC(=O)c2ccc(C(C)=O)c(=O)n2OC(C)ON1C(=O)CC
InChIInChI=1S/C32H42N6O12/c1-5-23-30(45)34-18-21(10-7-8-17-33-25(40)11-9-12-29(44)50-38-27(42)15-16-28(38)43)35-31(46)24-14-13-22(19(3)39)32(47)37(24)49-20(4)48-36(23)26(41)6-2/h5,13-14,20-21H,6-12,15-18H2,1-4H3,(H,33,40)(H,34,45)(H,35,46)/b23-5-/t20?,21-/m0/s1
InChIKeyUHTNKGIMANQCCA-WXIBLJPRSA-N
MW702.72 g/mol
LogP0.19
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate (PubChem CID 169128614) has the molecular formula C32H42N6O12 and a molecular weight of 702.72 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate
PubChem CID169128614
Molecular FormulaC32H42N6O12
Molecular Weight702.72 g/mol
Exact Mass702.29
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate
SMILESC/C=C1/C(=O)NC[C@H](CCCCNC(=O)CCCC(=O)ON2C(=O)CCC2=O)NC(=O)c2ccc(C(C)=O)c(=O)n2OC(C)ON1C(=O)CC
InChIInChI=1S/C32H42N6O12/c1-5-23-30(45)34-18-21(10-7-8-17-33-25(40)11-9-12-29(44)50-38-27(42)15-16-28(38)43)35-31(46)24-14-13-22(19(3)39)32(47)37(24)49-20(4)48-36(23)26(41)6-2/h5,13-14,20-21H,6-12,15-18H2,1-4H3,(H,33,40)(H,34,45)(H,35,46)/b23-5-/t20?,21-/m0/s1
InChIKeyUHTNKGIMANQCCA-WXIBLJPRSA-N
XLogP0.19
TPSA228.82 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.72
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 5-[4-[(4S)-17,22-bis[3-[methyl(oxido)amino]-3-oxopropanoyl]-9,30-dioxido-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butylamino]-5-oxopentanoate
CID 176762011
(2,5-dioxopyrrolidin-1-yl) 5-[4-[(4S)-17,22-bis[2-[methyl(oxido)amino]-2-oxoethyl]-9,30-dioxido-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butylamino]-5-oxopentanoate
CID 176762008
calcium (2,5-dioxopyrrolidin-1-yl) 5-[4-[(4S)-17,22-bis[2-[methyl(oxido)amino]-2-oxoethyl]-9,30-dioxido-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butylamino]-5-oxopentanoate
CID 176762007
(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate
CID 101206729
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
(2,5-dioxopyrrolidin-1-yl) 6-[3-[dimethyl(silyloxy)silyl]propylamino]-6-oxohexanoate
CID 163761392
(2,5-dioxopyrrolidin-1-yl) 12-oxo-12-(3-triethoxysilylpropylamino)dodecanoate
CID 102112426
(2,5-dioxopyrrolidin-1-yl) 5-[3-[ethoxy-di(propan-2-yl)silyl]propylamino]-5-oxopentanoate
CID 24826459
(2,5-dioxopyrrolidin-1-yl) 4-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoate
CID 124603219
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 87428859
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
(2,5-dioxopyrrolidin-1-yl) 6-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoate
CID 87561673

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate (CID 169128614) is (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate is C/C=C1/C(=O)NC[C@H](CCCCNC(=O)CCCC(=O)ON2C(=O)CCC2=O)NC(=O)c2ccc(C(C)=O)c(=O)n2OC(C)ON1C(=O)CC.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate?
The InChIKey is UHTNKGIMANQCCA-WXIBLJPRSA-N. The full InChI is InChI=1S/C32H42N6O12/c1-5-23-30(45)34-18-21(10-7-8-17-33-25(40)11-9-12-29(44)50-38-27(42)15-16-28(38)43)35-31(46)24-14-13-22(19(3)39)32(47)37(24)49-20(4)48-36(23)26(41)6-2/h5,13-14,20-21H,6-12,15-18H2,1-4H3,(H,33,40)(H,34,45)(H,35,46)/b23-5-/t20?,21-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate has a molecular weight of 702.72 g/mol, XLogP of 0.19, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-[4-[(6Z,10S)-16-acetyl-6-ethylidene-3-methyl-7,12,17-trioxo-5-propanoyl-2,4-dioxa-1,5,8,11-tetrazabicyclo[11.4.0]heptadeca-13,15-dien-10-yl]butylamino]-5-oxopentanoate is sourced from PubChem (CID 169128614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).