(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

C47H60N12O19-4 — CID 176762011

IUPAC(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
SMILESCN([O-])C(=O)CC(=O)N1CCCCN(C(=O)CC(=O)N(C)[O-])CCCNC(=O)c2ccc(n([O-])c2=O)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)ON2C(=O)CCC2=O)CNC(=O)c2ccc(c(=O)n2[O-])C(=O)NCCC1
InChIInChI=1S/C47H60N12O19/c1-53(74)37(63)26-39(65)55-22-5-6-23-56(40(66)27-38(64)54(2)75)25-9-21-50-43(69)31-14-16-33(58(77)47(31)73)45(71)52-29(28-51-44(70)32-15-13-30(46(72)57(32)76)42(68)49-20-8-24-55)10-3-4-19-48-34(60)11-7-12-41(67)78-59-35(61)17-18-36(59)62/h13-16,29H,3-12,17-28H2,1-2H3,(H,48,60)(H,49,68)(H,50,69)(H,51,70)(H,52,71)/q-4/t29-/m0/s1
InChIKeyPLIXRFACFRLVMT-LJAQVGFWSA-N
MW1097.06 g/mol
LogP-2.32
Rot. Bonds14

About (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

(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 (PubChem CID 176762011) has the molecular formula C47H60N12O19-4 and a molecular weight of 1097.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176762011
Molecular FormulaC47H60N12O19-4
Molecular Weight1097.06 g/mol
Exact Mass1096.41
IUPAC Name(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
SMILESCN([O-])C(=O)CC(=O)N1CCCCN(C(=O)CC(=O)N(C)[O-])CCCNC(=O)c2ccc(n([O-])c2=O)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)ON2C(=O)CCC2=O)CNC(=O)c2ccc(c(=O)n2[O-])C(=O)NCCC1
InChIInChI=1S/C47H60N12O19/c1-53(74)37(63)26-39(65)55-22-5-6-23-56(40(66)27-38(64)54(2)75)25-9-21-50-43(69)31-14-16-33(58(77)47(31)73)45(71)52-29(28-51-44(70)32-15-13-30(46(72)57(32)76)42(68)49-20-8-24-55)10-3-4-19-48-34(60)11-7-12-41(67)78-59-35(61)17-18-36(59)62/h13-16,29H,3-12,17-28H2,1-2H3,(H,48,60)(H,49,68)(H,50,69)(H,51,70)(H,52,71)/q-4/t29-/m0/s1
InChIKeyPLIXRFACFRLVMT-LJAQVGFWSA-N
XLogP-2.32
TPSA426.66 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.06
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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) 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
23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate
CID 164998739
(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) 5-[4-(dimethylamino)piperidin-1-yl]-5-oxopentanoate
CID 134403254
copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate
CID 170928119
(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) 6-[3-[dimethyl(silyloxy)silyl]propylamino]-6-oxohexanoate
CID 163761392

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN([O-])C(=O)CC(=O)N1CCCCN(C(=O)CC(=O)N(C)[O-])CCCNC(=O)c2ccc(n([O-])c2=O)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)ON2C(=O)CCC2=O)CNC(=O)c2ccc(c(=O)n2[O-])C(=O)NCCC1.
What is the InChIKey of (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?
The InChIKey is PLIXRFACFRLVMT-LJAQVGFWSA-N. The full InChI is InChI=1S/C47H60N12O19/c1-53(74)37(63)26-39(65)55-22-5-6-23-56(40(66)27-38(64)54(2)75)25-9-21-50-43(69)31-14-16-33(58(77)47(31)73)45(71)52-29(28-51-44(70)32-15-13-30(46(72)57(32)76)42(68)49-20-8-24-55)10-3-4-19-48-34(60)11-7-12-41(67)78-59-35(61)17-18-36(59)62/h13-16,29H,3-12,17-28H2,1-2H3,(H,48,60)(H,49,68)(H,50,69)(H,51,70)(H,52,71)/q-4/t29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1097.06 g/mol, XLogP of -2.32, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176762011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).