CID 171545723

C44H78BFN6O15S2 — CID 171545723

IUPAC—
SMILESCSCC(NS)C(=O)F.[B]C(=O)C(CCC(N)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C40H70BN5O14.C4H8FNOS2/c41-39(54)31(17-19-33(42)47)45-37(51)30-60-28-26-58-24-22-44-36(50)29-59-27-25-57-23-21-43-34(48)20-18-32(40(55)56)46-35(49)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-38(52)53;1-9-2-3(6-8)4(5)7/h31-32H,1-30H2,(H2,42,47)(H,43,48)(H,44,50)(H,45,51)(H,46,49)(H,52,53)(H,55,56);3,6,8H,2H2,1H3/t31?,32-;/m0./s1
InChIKeyQZMKNTQPLKHMNZ-LHAKZOCPSA-N
MW1025.08 g/mol
LogP2.05
Rot. Bonds47

About CID 171545723

CID 171545723 (PubChem CID 171545723) has the molecular formula C44H78BFN6O15S2 and a molecular weight of 1025.08 g/mol.

Molecular Properties

Compound NameCID 171545723
PubChem CID171545723
Molecular FormulaC44H78BFN6O15S2
Molecular Weight1025.08 g/mol
Exact Mass1024.50
IUPAC Name—
SMILESCSCC(NS)C(=O)F.[B]C(=O)C(CCC(N)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C40H70BN5O14.C4H8FNOS2/c41-39(54)31(17-19-33(42)47)45-37(51)30-60-28-26-58-24-22-44-36(50)29-59-27-25-57-23-21-43-34(48)20-18-32(40(55)56)46-35(49)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-38(52)53;1-9-2-3(6-8)4(5)7/h31-32H,1-30H2,(H2,42,47)(H,43,48)(H,44,50)(H,45,51)(H,46,49)(H,52,53)(H,55,56);3,6,8H,2H2,1H3/t31?,32-;/m0./s1
InChIKeyQZMKNTQPLKHMNZ-LHAKZOCPSA-N
XLogP2.05
TPSA317.18 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.08
LogP ≤ 52.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 171545723 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

18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123632372
(2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid
CID 171545654
12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 123374417
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145132764
16-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
CID 162681395
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 139387449
18-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-(butylamino)-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387423
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 89469941
8-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-8-oxooctanoic acid
CID 123650826
15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
CID 145401093
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 58954568
5-[2-[2-[2-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[16-(carboxymethylamino)-16-oxohexadecanoyl]amino]-5-oxopentanoic acid
CID 167005517

Frequently Asked Questions

What is the IUPAC name of CID 171545723?
The IUPAC name of CID 171545723 (CID 171545723) is not available.
What is the SMILES notation for CID 171545723?
The canonical SMILES for CID 171545723 is CSCC(NS)C(=O)F.[B]C(=O)C(CCC(N)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of CID 171545723?
The InChIKey is QZMKNTQPLKHMNZ-LHAKZOCPSA-N. The full InChI is InChI=1S/C40H70BN5O14.C4H8FNOS2/c41-39(54)31(17-19-33(42)47)45-37(51)30-60-28-26-58-24-22-44-36(50)29-59-27-25-57-23-21-43-34(48)20-18-32(40(55)56)46-35(49)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-38(52)53;1-9-2-3(6-8)4(5)7/h31-32H,1-30H2,(H2,42,47)(H,43,48)(H,44,50)(H,45,51)(H,46,49)(H,52,53)(H,55,56);3,6,8H,2H2,1H3/t31?,32-;/m0./s1.
What are the key properties of CID 171545723?
CID 171545723 has a molecular weight of 1025.08 g/mol, XLogP of 2.05, 47 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171545723 is sourced from PubChem (CID 171545723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).