CID 170596668

C46H86BN9O10 — CID 170596668

IUPAC—
SMILESCC(C)N(N)/C1=C(\N)CCC2CC2CC1.CCCCN.CCO.COC(=O)NCCOCCOCCN.[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC(C)C)C(C)C)cc1
InChIInChI=1S/C20H28BN3O5.C12H23N3.C8H18N2O4.C4H11N.C2H6O/c1-12(2)9-16(25)24-18(13(3)4)19(27)22-10-17(26)23-15-7-5-14(6-8-15)11-29-20(21)28;1-8(2)15(14)12-6-4-10-7-9(10)3-5-11(12)13;1-12-8(11)10-3-5-14-7-6-13-4-2-9;1-2-3-4-5;1-2-3/h5-8,12-13,18H,9-11H2,1-4H3,(H,22,27)(H,23,26)(H,24,25);8-10H,3-7,13-14H2,1-2H3;2-7,9H2,1H3,(H,10,11);2-5H2,1H3;3H,2H2,1H3/b;12-11-;;;
InChIKeyUDJSYAGNDLKPMH-SHDFLBROSA-N
MW936.06 g/mol
LogP3.76
Rot. Bonds22

About CID 170596668

CID 170596668 (PubChem CID 170596668) has the molecular formula C46H86BN9O10 and a molecular weight of 936.06 g/mol.

Molecular Properties

Compound NameCID 170596668
PubChem CID170596668
Molecular FormulaC46H86BN9O10
Molecular Weight936.06 g/mol
Exact Mass935.66
IUPAC Name—
SMILESCC(C)N(N)/C1=C(\N)CCC2CC2CC1.CCCCN.CCO.COC(=O)NCCOCCOCCN.[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC(C)C)C(C)C)cc1
InChIInChI=1S/C20H28BN3O5.C12H23N3.C8H18N2O4.C4H11N.C2H6O/c1-12(2)9-16(25)24-18(13(3)4)19(27)22-10-17(26)23-15-7-5-14(6-8-15)11-29-20(21)28;1-8(2)15(14)12-6-4-10-7-9(10)3-5-11(12)13;1-12-8(11)10-3-5-14-7-6-13-4-2-9;1-2-3-4-5;1-2-3/h5-8,12-13,18H,9-11H2,1-4H3,(H,22,27)(H,23,26)(H,24,25);8-10H,3-7,13-14H2,1-2H3;2-7,9H2,1H3,(H,10,11);2-5H2,1H3;3H,2H2,1H3/b;12-11-;;;
InChIKeyUDJSYAGNDLKPMH-SHDFLBROSA-N
XLogP3.76
TPSA297.94 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.06
LogP ≤ 53.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 177226802
CID 177226802
CID 169195735
CID 169195735
[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
CID 138527297
methyl-[2-[2-[2-[[4-[[2-[[3-methyl-2-[[6-oxo-6-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]hexanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]phosphinic acid
CID 170124021
CID 163384989
CID 163384989
butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea
CID 171541560
[4-[[2-[[3-methyl-2-[3-[2-[2-[[2-(5-methylhexanoylamino)acetyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-oxopropyl)carbamate
CID 170406539
[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 178169109
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
ethane;1-methoxy-3-methylbutane;[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate;propylurea
CID 144981494
[4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 145098173
[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892

Frequently Asked Questions

What is the IUPAC name of CID 170596668?
The IUPAC name of CID 170596668 (CID 170596668) is not available.
What is the SMILES notation for CID 170596668?
The canonical SMILES for CID 170596668 is CC(C)N(N)/C1=C(\N)CCC2CC2CC1.CCCCN.CCO.COC(=O)NCCOCCOCCN.[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CC(C)C)C(C)C)cc1.
What is the InChIKey of CID 170596668?
The InChIKey is UDJSYAGNDLKPMH-SHDFLBROSA-N. The full InChI is InChI=1S/C20H28BN3O5.C12H23N3.C8H18N2O4.C4H11N.C2H6O/c1-12(2)9-16(25)24-18(13(3)4)19(27)22-10-17(26)23-15-7-5-14(6-8-15)11-29-20(21)28;1-8(2)15(14)12-6-4-10-7-9(10)3-5-11(12)13;1-12-8(11)10-3-5-14-7-6-13-4-2-9;1-2-3-4-5;1-2-3/h5-8,12-13,18H,9-11H2,1-4H3,(H,22,27)(H,23,26)(H,24,25);8-10H,3-7,13-14H2,1-2H3;2-7,9H2,1H3,(H,10,11);2-5H2,1H3;3H,2H2,1H3/b;12-11-;;;.
What are the key properties of CID 170596668?
CID 170596668 has a molecular weight of 936.06 g/mol, XLogP of 3.76, 22 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170596668 is sourced from PubChem (CID 170596668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).