CID 170595522

C50H87BN10O17 — CID 170595522

IUPAC—
SMILESCCC.[B]Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCOCCN2C(=O)CCC2=O)cc1CN(C)C(=O)OC/C(N)=C/N(N)CCOCCOCCOCCOCCOCCOCCOCCOC
InChIInChI=1S/C47H79BN10O17.C3H8/c1-56(47(65)75-35-38(49)34-57(51)11-14-68-18-19-70-22-23-72-26-27-74-29-28-73-25-24-71-21-20-69-17-16-66-2)33-37-30-39(6-5-36(37)31-48)54-45(63)40(4-3-10-52-46(50)64)55-42(60)32-53-41(59)9-13-67-15-12-58-43(61)7-8-44(58)62;1-3-2/h5-6,30,34,40H,3-4,7-29,31-33,35,49,51H2,1-2H3,(H,53,59)(H,54,63)(H,55,60)(H3,50,52,64);3H2,1-2H3/b38-34-;/t40-;/m0./s1
InChIKeyMMCOZIUTWDYPSW-FRRXWOCJSA-N
MW1111.11 g/mol
LogP-0.38
Rot. Bonds45

About CID 170595522

CID 170595522 (PubChem CID 170595522) has the molecular formula C50H87BN10O17 and a molecular weight of 1111.11 g/mol.

Molecular Properties

Compound NameCID 170595522
PubChem CID170595522
Molecular FormulaC50H87BN10O17
Molecular Weight1111.11 g/mol
Exact Mass1110.63
IUPAC Name—
SMILESCCC.[B]Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCOCCN2C(=O)CCC2=O)cc1CN(C)C(=O)OC/C(N)=C/N(N)CCOCCOCCOCCOCCOCCOCCOCCOC
InChIInChI=1S/C47H79BN10O17.C3H8/c1-56(47(65)75-35-38(49)34-57(51)11-14-68-18-19-70-22-23-72-26-27-74-29-28-73-25-24-71-21-20-69-17-16-66-2)33-37-30-39(6-5-36(37)31-48)54-45(63)40(4-3-10-52-46(50)64)55-42(60)32-53-41(59)9-13-67-15-12-58-43(61)7-8-44(58)62;1-3-2/h5-6,30,34,40H,3-4,7-29,31-33,35,49,51H2,1-2H3,(H,53,59)(H,54,63)(H,55,60)(H3,50,52,64);3H2,1-2H3/b38-34-;/t40-;/m0./s1
InChIKeyMMCOZIUTWDYPSW-FRRXWOCJSA-N
XLogP-0.38
TPSA347.69 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds45
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.11
LogP ≤ 5-0.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 170595722
CID 170595722
5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane
CID 170595541
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(deuteriomethyl)phenyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 170688467
CID 170595847
CID 170595847
(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-(4-ethylphenyl)pentanamide
CID 146507149
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane
CID 170596592
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate
CID 178159559
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate
CID 178159552
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 177216836
(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 167089277
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167334841
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 174353832

Frequently Asked Questions

What is the IUPAC name of CID 170595522?
The IUPAC name of CID 170595522 (CID 170595522) is not available.
What is the SMILES notation for CID 170595522?
The canonical SMILES for CID 170595522 is CCC.[B]Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCOCCN2C(=O)CCC2=O)cc1CN(C)C(=O)OC/C(N)=C/N(N)CCOCCOCCOCCOCCOCCOCCOCCOC.
What is the InChIKey of CID 170595522?
The InChIKey is MMCOZIUTWDYPSW-FRRXWOCJSA-N. The full InChI is InChI=1S/C47H79BN10O17.C3H8/c1-56(47(65)75-35-38(49)34-57(51)11-14-68-18-19-70-22-23-72-26-27-74-29-28-73-25-24-71-21-20-69-17-16-66-2)33-37-30-39(6-5-36(37)31-48)54-45(63)40(4-3-10-52-46(50)64)55-42(60)32-53-41(59)9-13-67-15-12-58-43(61)7-8-44(58)62;1-3-2/h5-6,30,34,40H,3-4,7-29,31-33,35,49,51H2,1-2H3,(H,53,59)(H,54,63)(H,55,60)(H3,50,52,64);3H2,1-2H3/b38-34-;/t40-;/m0./s1.
What are the key properties of CID 170595522?
CID 170595522 has a molecular weight of 1111.11 g/mol, XLogP of -0.38, 45 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170595522 is sourced from PubChem (CID 170595522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).