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

C45H60CaN12O17-2 — CID 176762007

IUPACcalcium (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
SMILESCN([O-])C(=O)CN1CCCCN(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.[Ca+2]
InChIInChI=1S/C45H60N12O17.Ca/c1-51(70)37(61)27-53-22-5-6-23-54(28-38(62)52(2)71)25-9-21-48-41(65)31-14-16-33(56(73)45(31)69)43(67)50-29(26-49-42(66)32-15-13-30(44(68)55(32)72)40(64)47-20-8-24-53)10-3-4-19-46-34(58)11-7-12-39(63)74-57-35(59)17-18-36(57)60;/h13-16,29H,3-12,17-28H2,1-2H3,(H,46,58)(H,47,64)(H,48,65)(H,49,66)(H,50,67);/q-4;+2/t29-;/m0./s1
InChIKeyTYNYVJPIQJMLJA-JMAPEOGHSA-N
MW1081.12 g/mol
LogP-2.54
Rot. Bonds14

About 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

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 (PubChem CID 176762007) has the molecular formula C45H60CaN12O17-2 and a molecular weight of 1081.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecalcium (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
PubChem CID176762007
Molecular FormulaC45H60CaN12O17-2
Molecular Weight1081.12 g/mol
Exact Mass1080.38
IUPAC Namecalcium (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
SMILESCN([O-])C(=O)CN1CCCCN(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.[Ca+2]
InChIInChI=1S/C45H60N12O17.Ca/c1-51(70)37(61)27-53-22-5-6-23-54(28-38(62)52(2)71)25-9-21-48-41(65)31-14-16-33(56(73)45(31)69)43(67)50-29(26-49-42(66)32-15-13-30(44(68)55(32)72)40(64)47-20-8-24-53)10-3-4-19-46-34(58)11-7-12-39(63)74-57-35(59)17-18-36(57)60;/h13-16,29H,3-12,17-28H2,1-2H3,(H,46,58)(H,47,64)(H,48,65)(H,49,66)(H,50,67);/q-4;+2/t29-;/m0./s1
InChIKeyTYNYVJPIQJMLJA-JMAPEOGHSA-N
XLogP-2.54
TPSA392.52 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.12
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 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 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
(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-[(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
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) 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) 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) 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) 6-[3-[dimethyl(silyloxy)silyl]propylamino]-6-oxohexanoate
CID 163761392
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino](313C)propanoate
CID 121340841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN([O-])C(=O)CN1CCCCN(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.[Ca+2].
What is the InChIKey of 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?
The InChIKey is TYNYVJPIQJMLJA-JMAPEOGHSA-N. The full InChI is InChI=1S/C45H60N12O17.Ca/c1-51(70)37(61)27-53-22-5-6-23-54(28-38(62)52(2)71)25-9-21-48-41(65)31-14-16-33(56(73)45(31)69)43(67)50-29(26-49-42(66)32-15-13-30(44(68)55(32)72)40(64)47-20-8-24-53)10-3-4-19-46-34(58)11-7-12-39(63)74-57-35(59)17-18-36(57)60;/h13-16,29H,3-12,17-28H2,1-2H3,(H,46,58)(H,47,64)(H,48,65)(H,49,66)(H,50,67);/q-4;+2/t29-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 1081.12 g/mol, XLogP of -2.54, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176762007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).