CID 162681407

C54H107B2N7O9 — CID 162681407

IUPAC—
SMILESCC.CC.CC.[B]C(=O)CC.[B]NC(CCCCNC(=C)C(CCCCNC(=O)[C@H](CCCCNC(=C)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC)NC)C(=O)O
InChIInChI=1S/C45H84BN7O8.C3H5BO.3C2H6/c1-35(30-31-39(44(58)59)52-41(54)28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-29-42(55)56)49-32-22-20-26-38(48-4)43(57)51-34-24-19-25-37(47-3)36(2)50-33-23-21-27-40(53-46)45(60)61;1-2-3(4)5;3*1-2/h37-40,47-50,53H,1-2,5-34H2,3-4H3,(H,51,57)(H,52,54)(H,55,56)(H,58,59)(H,60,61);2H2,1H3;3*1-2H3/t37?,38-,39?,40?;;;;/m0..../s1
InChIKeyHMZWELRXOSOLDL-NPVTUOHJSA-N
MW1020.11 g/mol
LogP8.97
Rot. Bonds46

About CID 162681407

CID 162681407 (PubChem CID 162681407) has the molecular formula C54H107B2N7O9 and a molecular weight of 1020.11 g/mol.

Molecular Properties

Compound NameCID 162681407
PubChem CID162681407
Molecular FormulaC54H107B2N7O9
Molecular Weight1020.11 g/mol
Exact Mass1019.83
IUPAC Name—
SMILESCC.CC.CC.[B]C(=O)CC.[B]NC(CCCCNC(=C)C(CCCCNC(=O)[C@H](CCCCNC(=C)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC)NC)C(=O)O
InChIInChI=1S/C45H84BN7O8.C3H5BO.3C2H6/c1-35(30-31-39(44(58)59)52-41(54)28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-29-42(55)56)49-32-22-20-26-38(48-4)43(57)51-34-24-19-25-37(47-3)36(2)50-33-23-21-27-40(53-46)45(60)61;1-2-3(4)5;3*1-2/h37-40,47-50,53H,1-2,5-34H2,3-4H3,(H,51,57)(H,52,54)(H,55,56)(H,58,59)(H,60,61);2H2,1H3;3*1-2H3/t37?,38-,39?,40?;;;;/m0..../s1
InChIKeyHMZWELRXOSOLDL-NPVTUOHJSA-N
XLogP8.97
TPSA247.32 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001020.11
LogP ≤ 58.97
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'}

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Related Compounds

CID 162681430
CID 162681430
CID 162681398
CID 162681398
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
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-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
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
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
18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387650
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134184358
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
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-6-methoxy-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 171750582
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732

Frequently Asked Questions

What is the IUPAC name of CID 162681407?
The IUPAC name of CID 162681407 (CID 162681407) is not available.
What is the SMILES notation for CID 162681407?
The canonical SMILES for CID 162681407 is CC.CC.CC.[B]C(=O)CC.[B]NC(CCCCNC(=C)C(CCCCNC(=O)[C@H](CCCCNC(=C)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC)NC)C(=O)O.
What is the InChIKey of CID 162681407?
The InChIKey is HMZWELRXOSOLDL-NPVTUOHJSA-N. The full InChI is InChI=1S/C45H84BN7O8.C3H5BO.3C2H6/c1-35(30-31-39(44(58)59)52-41(54)28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-29-42(55)56)49-32-22-20-26-38(48-4)43(57)51-34-24-19-25-37(47-3)36(2)50-33-23-21-27-40(53-46)45(60)61;1-2-3(4)5;3*1-2/h37-40,47-50,53H,1-2,5-34H2,3-4H3,(H,51,57)(H,52,54)(H,55,56)(H,58,59)(H,60,61);2H2,1H3;3*1-2H3/t37?,38-,39?,40?;;;;/m0..../s1.
What are the key properties of CID 162681407?
CID 162681407 has a molecular weight of 1020.11 g/mol, XLogP of 8.97, 46 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162681407 is sourced from PubChem (CID 162681407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).