CID 162681430

C50H97B2N7O11 — CID 162681430

IUPAC—
SMILESCC.CC.[B]C(=O)CC.[B]NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC)NC)C(=O)O
InChIInChI=1S/C43H80BN7O10.C3H5BO.2C2H6/c1-45-33(40(56)48-31-21-18-24-34(46-2)41(57)49-32-22-19-25-36(51-44)43(60)61)23-17-20-30-47-37(52)29-28-35(42(58)59)50-38(53)26-15-13-11-9-7-5-3-4-6-8-10-12-14-16-27-39(54)55;1-2-3(4)5;2*1-2/h33-36,45-46,51H,3-32H2,1-2H3,(H,47,52)(H,48,56)(H,49,57)(H,50,53)(H,54,55)(H,58,59)(H,60,61);2H2,1H3;2*1-2H3/t33-,34?,35?,36?;;;/m0.../s1
InChIKeyIDRAFOOMKGYTPE-ZIRMMZIKSA-N
MW993.99 g/mol
LogP5.97
Rot. Bonds44

About CID 162681430

CID 162681430 (PubChem CID 162681430) has the molecular formula C50H97B2N7O11 and a molecular weight of 993.99 g/mol.

Molecular Properties

Compound NameCID 162681430
PubChem CID162681430
Molecular FormulaC50H97B2N7O11
Molecular Weight993.99 g/mol
Exact Mass993.74
IUPAC Name—
SMILESCC.CC.[B]C(=O)CC.[B]NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC)NC)C(=O)O
InChIInChI=1S/C43H80BN7O10.C3H5BO.2C2H6/c1-45-33(40(56)48-31-21-18-24-34(46-2)41(57)49-32-22-19-25-36(51-44)43(60)61)23-17-20-30-47-37(52)29-28-35(42(58)59)50-38(53)26-15-13-11-9-7-5-3-4-6-8-10-12-14-16-27-39(54)55;1-2-3(4)5;2*1-2/h33-36,45-46,51H,3-32H2,1-2H3,(H,47,52)(H,48,56)(H,49,57)(H,50,53)(H,54,55)(H,58,59)(H,60,61);2H2,1H3;2*1-2H3/t33-,34?,35?,36?;;;/m0.../s1
InChIKeyIDRAFOOMKGYTPE-ZIRMMZIKSA-N
XLogP5.97
TPSA281.46 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.99
LogP ≤ 55.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze CID 162681430 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 162681398
CID 162681398
CID 162681407
CID 162681407
10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
CID 59476985
16-[[4-[2-[2-[3-[2-[2-[3-[[5,6-bis(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 145385664
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118071019
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123869942
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729

Frequently Asked Questions

What is the IUPAC name of CID 162681430?
The IUPAC name of CID 162681430 (CID 162681430) is not available.
What is the SMILES notation for CID 162681430?
The canonical SMILES for CID 162681430 is CC.CC.[B]C(=O)CC.[B]NC(CCCCNC(=O)C(CCCCNC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC)NC)C(=O)O.
What is the InChIKey of CID 162681430?
The InChIKey is IDRAFOOMKGYTPE-ZIRMMZIKSA-N. The full InChI is InChI=1S/C43H80BN7O10.C3H5BO.2C2H6/c1-45-33(40(56)48-31-21-18-24-34(46-2)41(57)49-32-22-19-25-36(51-44)43(60)61)23-17-20-30-47-37(52)29-28-35(42(58)59)50-38(53)26-15-13-11-9-7-5-3-4-6-8-10-12-14-16-27-39(54)55;1-2-3(4)5;2*1-2/h33-36,45-46,51H,3-32H2,1-2H3,(H,47,52)(H,48,56)(H,49,57)(H,50,53)(H,54,55)(H,58,59)(H,60,61);2H2,1H3;2*1-2H3/t33-,34?,35?,36?;;;/m0.../s1.
What are the key properties of CID 162681430?
CID 162681430 has a molecular weight of 993.99 g/mol, XLogP of 5.97, 44 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162681430 is sourced from PubChem (CID 162681430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).