CID 174004945

C51H91BN6O15 — CID 174004945

IUPAC—
SMILES[B]NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C51H91BN6O15/c52-58-43(51(68)69)19-17-18-28-53-46(61)38-72-35-34-71-32-30-55-47(62)39-73-36-33-70-31-29-54-45(60)27-26-42(50(66)67)57-49(65)41-24-22-40(23-25-41)37-56-44(59)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-48(63)64/h40-43,58H,1-39H2,(H,53,61)(H,54,60)(H,55,62)(H,56,59)(H,57,65)(H,63,64)(H,66,67)(H,68,69)
InChIKeySWJFIVZXZNQKAX-UHFFFAOYSA-N
MW1039.13 g/mol
LogP4.08
Rot. Bonds50

About CID 174004945

CID 174004945 (PubChem CID 174004945) has the molecular formula C51H91BN6O15 and a molecular weight of 1039.13 g/mol.

Molecular Properties

Compound NameCID 174004945
PubChem CID174004945
Molecular FormulaC51H91BN6O15
Molecular Weight1039.13 g/mol
Exact Mass1038.66
IUPAC Name—
SMILES[B]NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)O
InChIInChI=1S/C51H91BN6O15/c52-58-43(51(68)69)19-17-18-28-53-46(61)38-72-35-34-71-32-30-55-47(62)39-73-36-33-70-31-29-54-45(60)27-26-42(50(66)67)57-49(65)41-24-22-40(23-25-41)37-56-44(59)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-48(63)64/h40-43,58H,1-39H2,(H,53,61)(H,54,60)(H,55,62)(H,56,59)(H,57,65)(H,63,64)(H,66,67)(H,68,69)
InChIKeySWJFIVZXZNQKAX-UHFFFAOYSA-N
XLogP4.08
TPSA306.35 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.13
LogP ≤ 54.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze CID 174004945 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

20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 89131383
20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 163530313
20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 58502944
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid
CID 175185092
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138731302
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118011466
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-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118011431
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
20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 170095541

Frequently Asked Questions

What is the IUPAC name of CID 174004945?
The IUPAC name of CID 174004945 (CID 174004945) is not available.
What is the SMILES notation for CID 174004945?
The canonical SMILES for CID 174004945 is [B]NC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)O.
What is the InChIKey of CID 174004945?
The InChIKey is SWJFIVZXZNQKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H91BN6O15/c52-58-43(51(68)69)19-17-18-28-53-46(61)38-72-35-34-71-32-30-55-47(62)39-73-36-33-70-31-29-54-45(60)27-26-42(50(66)67)57-49(65)41-24-22-40(23-25-41)37-56-44(59)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-48(63)64/h40-43,58H,1-39H2,(H,53,61)(H,54,60)(H,55,62)(H,56,59)(H,57,65)(H,63,64)(H,66,67)(H,68,69).
What are the key properties of CID 174004945?
CID 174004945 has a molecular weight of 1039.13 g/mol, XLogP of 4.08, 50 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174004945 is sourced from PubChem (CID 174004945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).