CID 170595847

C40H62BN7O10 — CID 170595847

IUPAC—
SMILESC#C.CC.CCC.NC=O.[B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC)NC(=O)CNC(=O)CCOCCN2C(=O)C=CC2=O)cc1CN(C)C(=O)C1CCC1
InChIInChI=1S/C32H43BN6O9.C3H8.C2H6.C2H2.CH3NO/c1-34-13-4-7-25(37-27(41)18-35-26(40)12-15-47-16-14-39-28(42)10-11-29(39)43)30(44)36-24-9-8-22(20-48-32(33)46)23(17-24)19-38(2)31(45)21-5-3-6-21;1-3-2;2*1-2;2-1-3/h8-11,17,21,25,34H,3-7,12-16,18-20H2,1-2H3,(H,35,40)(H,36,44)(H,37,41);3H2,1-2H3;1-2H3;1-2H;1H,(H2,2,3)/t25-;;;;/m0..../s1
InChIKeyYQGQZYQKLHCOEM-OFIHFMIUSA-N
MW811.79 g/mol
LogP1.91
Rot. Bonds20

About CID 170595847

CID 170595847 (PubChem CID 170595847) has the molecular formula C40H62BN7O10 and a molecular weight of 811.79 g/mol.

Molecular Properties

Compound NameCID 170595847
PubChem CID170595847
Molecular FormulaC40H62BN7O10
Molecular Weight811.79 g/mol
Exact Mass811.47
IUPAC Name—
SMILESC#C.CC.CCC.NC=O.[B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC)NC(=O)CNC(=O)CCOCCN2C(=O)C=CC2=O)cc1CN(C)C(=O)C1CCC1
InChIInChI=1S/C32H43BN6O9.C3H8.C2H6.C2H2.CH3NO/c1-34-13-4-7-25(37-27(41)18-35-26(40)12-15-47-16-14-39-28(42)10-11-29(39)43)30(44)36-24-9-8-22(20-48-32(33)46)23(17-24)19-38(2)31(45)21-5-3-6-21;1-3-2;2*1-2;2-1-3/h8-11,17,21,25,34H,3-7,12-16,18-20H2,1-2H3,(H,35,40)(H,36,44)(H,37,41);3H2,1-2H3;1-2H3;1-2H;1H,(H2,2,3)/t25-;;;;/m0..../s1
InChIKeyYQGQZYQKLHCOEM-OFIHFMIUSA-N
XLogP1.91
TPSA235.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.79
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
[4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 145158613
CID 170595522
CID 170595522
[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-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123572313
CID 170595722
CID 170595722
(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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487
(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
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 146327661
[4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane
CID 178057803
[2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 177217475

Frequently Asked Questions

What is the IUPAC name of CID 170595847?
The IUPAC name of CID 170595847 (CID 170595847) is not available.
What is the SMILES notation for CID 170595847?
The canonical SMILES for CID 170595847 is C#C.CC.CCC.NC=O.[B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC)NC(=O)CNC(=O)CCOCCN2C(=O)C=CC2=O)cc1CN(C)C(=O)C1CCC1.
What is the InChIKey of CID 170595847?
The InChIKey is YQGQZYQKLHCOEM-OFIHFMIUSA-N. The full InChI is InChI=1S/C32H43BN6O9.C3H8.C2H6.C2H2.CH3NO/c1-34-13-4-7-25(37-27(41)18-35-26(40)12-15-47-16-14-39-28(42)10-11-29(39)43)30(44)36-24-9-8-22(20-48-32(33)46)23(17-24)19-38(2)31(45)21-5-3-6-21;1-3-2;2*1-2;2-1-3/h8-11,17,21,25,34H,3-7,12-16,18-20H2,1-2H3,(H,35,40)(H,36,44)(H,37,41);3H2,1-2H3;1-2H3;1-2H;1H,(H2,2,3)/t25-;;;;/m0..../s1.
What are the key properties of CID 170595847?
CID 170595847 has a molecular weight of 811.79 g/mol, XLogP of 1.91, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170595847 is sourced from PubChem (CID 170595847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).