CID 152986717

C36H50IN4O8- — CID 152986717

IUPAC—
SMILESCCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCC(=O)N(C)C1=O)c1cccc(C[I-](C)(C)C)c1
InChIInChI=1S/C36H50IN4O8/c1-7-8-14-41(26-11-9-10-24(17-26)20-37(2,3)4)32(43)22-40-21-27(25-18-29(47-6)34-30(19-25)48-23-49-34)33(35(44)45)28(40)12-15-39-16-13-31(42)38(5)36(39)46/h9-11,17-19,27-28,33H,7-8,12-16,20-23H2,1-6H3,(H,44,45)/q-1/t27-,28+,33-/m1/s1
InChIKeyIPOFPWXPHUYCDE-XYEMOUPBSA-N
MW793.72 g/mol
LogP0.95
Rot. Bonds14

About CID 152986717

CID 152986717 (PubChem CID 152986717) has the molecular formula C36H50IN4O8- and a molecular weight of 793.72 g/mol.

Molecular Properties

Compound NameCID 152986717
PubChem CID152986717
Molecular FormulaC36H50IN4O8-
Molecular Weight793.72 g/mol
Exact Mass793.27
IUPAC Name—
SMILESCCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCC(=O)N(C)C1=O)c1cccc(C[I-](C)(C)C)c1
InChIInChI=1S/C36H50IN4O8/c1-7-8-14-41(26-11-9-10-24(17-26)20-37(2,3)4)32(43)22-40-21-27(25-18-29(47-6)34-30(19-25)48-23-49-34)33(35(44)45)28(40)12-15-39-16-13-31(42)38(5)36(39)46/h9-11,17-19,27-28,33H,7-8,12-16,20-23H2,1-6H3,(H,44,45)/q-1/t27-,28+,33-/m1/s1
InChIKeyIPOFPWXPHUYCDE-XYEMOUPBSA-N
XLogP0.95
TPSA129.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.72
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54512865
(2S,4S)-1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54191880
(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54235235
(2S,4S)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54397575
4-[butyl-[2-[(2S,4S)-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
CID 54221295
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-1-[2-(N-butyl-3-ethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 54455010
(2R,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
CID 58849288
(2S,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54355725
(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 54027799
1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 20830202
[3-[[2-[(2S,4S)-2-[2-[acetyl(ethyl)amino]ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
CID 54136703
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(3-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 58849329

Frequently Asked Questions

What is the IUPAC name of CID 152986717?
The IUPAC name of CID 152986717 (CID 152986717) is not available.
What is the SMILES notation for CID 152986717?
The canonical SMILES for CID 152986717 is CCCCN(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCC(=O)N(C)C1=O)c1cccc(C[I-](C)(C)C)c1.
What is the InChIKey of CID 152986717?
The InChIKey is IPOFPWXPHUYCDE-XYEMOUPBSA-N. The full InChI is InChI=1S/C36H50IN4O8/c1-7-8-14-41(26-11-9-10-24(17-26)20-37(2,3)4)32(43)22-40-21-27(25-18-29(47-6)34-30(19-25)48-23-49-34)33(35(44)45)28(40)12-15-39-16-13-31(42)38(5)36(39)46/h9-11,17-19,27-28,33H,7-8,12-16,20-23H2,1-6H3,(H,44,45)/q-1/t27-,28+,33-/m1/s1.
What are the key properties of CID 152986717?
CID 152986717 has a molecular weight of 793.72 g/mol, XLogP of 0.95, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152986717 is sourced from PubChem (CID 152986717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).