CID 166473635

C66H125BN8O20 — CID 166473635

IUPAC—
SMILESCC.CC.CC.CC(=O)C(N)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.[B]NC(C(C)=O)C(C)C
InChIInChI=1S/C54H95N7O19.C6H12BNO.3C2H6/c1-40(62)41(55)20-18-19-29-56-49(67)38-79-36-35-78-33-31-58-50(68)39-80-37-34-77-32-30-57-45(63)26-23-42(52(71)72)60-47(65)28-25-44(54(75)76)61-48(66)27-24-43(53(73)74)59-46(64)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-51(69)70;1-4(2)6(8-7)5(3)9;3*1-2/h41-44H,2-39,55H2,1H3,(H,56,67)(H,57,63)(H,58,68)(H,59,64)(H,60,65)(H,61,66)(H,69,70)(H,71,72)(H,73,74)(H,75,76);4,6,8H,1-3H3;3*1-2H3/t41?,42-,43?,44-;;;;/m0..../s1
InChIKeyZSFQOOAAEAEBCJ-IJHDYOBHSA-N
MW1361.57 g/mol
LogP5.99
Rot. Bonds59

About CID 166473635

CID 166473635 (PubChem CID 166473635) has the molecular formula C66H125BN8O20 and a molecular weight of 1361.57 g/mol.

Molecular Properties

Compound NameCID 166473635
PubChem CID166473635
Molecular FormulaC66H125BN8O20
Molecular Weight1361.57 g/mol
Exact Mass1360.91
IUPAC Name—
SMILESCC.CC.CC.CC(=O)C(N)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.[B]NC(C(C)=O)C(C)C
InChIInChI=1S/C54H95N7O19.C6H12BNO.3C2H6/c1-40(62)41(55)20-18-19-29-56-49(67)38-79-36-35-78-33-31-58-50(68)39-80-37-34-77-32-30-57-45(63)26-23-42(52(71)72)60-47(65)28-25-44(54(75)76)61-48(66)27-24-43(53(73)74)59-46(64)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-51(69)70;1-4(2)6(8-7)5(3)9;3*1-2/h41-44H,2-39,55H2,1H3,(H,56,67)(H,57,63)(H,58,68)(H,59,64)(H,60,65)(H,61,66)(H,69,70)(H,71,72)(H,73,74)(H,75,76);4,6,8H,1-3H3;3*1-2H3/t41?,42-,43?,44-;;;;/m0..../s1
InChIKeyZSFQOOAAEAEBCJ-IJHDYOBHSA-N
XLogP5.99
TPSA432.91 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds59
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001361.57
LogP ≤ 55.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze CID 166473635 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-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145058888
16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 139387584
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
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
18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxooctyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123672150
2-amino-6-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(20-hydroxyhenicos-20-enoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 143864318
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 86674620
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
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
20-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 155232244

Frequently Asked Questions

What is the IUPAC name of CID 166473635?
The IUPAC name of CID 166473635 (CID 166473635) is not available.
What is the SMILES notation for CID 166473635?
The canonical SMILES for CID 166473635 is CC.CC.CC.CC(=O)C(N)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.[B]NC(C(C)=O)C(C)C.
What is the InChIKey of CID 166473635?
The InChIKey is ZSFQOOAAEAEBCJ-IJHDYOBHSA-N. The full InChI is InChI=1S/C54H95N7O19.C6H12BNO.3C2H6/c1-40(62)41(55)20-18-19-29-56-49(67)38-79-36-35-78-33-31-58-50(68)39-80-37-34-77-32-30-57-45(63)26-23-42(52(71)72)60-47(65)28-25-44(54(75)76)61-48(66)27-24-43(53(73)74)59-46(64)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-51(69)70;1-4(2)6(8-7)5(3)9;3*1-2/h41-44H,2-39,55H2,1H3,(H,56,67)(H,57,63)(H,58,68)(H,59,64)(H,60,65)(H,61,66)(H,69,70)(H,71,72)(H,73,74)(H,75,76);4,6,8H,1-3H3;3*1-2H3/t41?,42-,43?,44-;;;;/m0..../s1.
What are the key properties of CID 166473635?
CID 166473635 has a molecular weight of 1361.57 g/mol, XLogP of 5.99, 59 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166473635 is sourced from PubChem (CID 166473635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).