CID 174345608

C41H52BF2N7O11 — CID 174345608

IUPAC—
SMILES[B]NCCOCCCOCCC(=O)NCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)NCC(=O)N3CC(F)(F)CC3C(=O)C(=O)NCc3ccc(OC)c(OC)c3)NC1=O)C2
InChIInChI=1S/C41H52BF2N7O11/c1-59-32-8-7-25(15-33(32)60-2)19-46-40(58)37(55)31-18-41(43,44)24-51(31)36(54)21-47-39(57)30-16-28(38(56)49-30)17-35(53)50-22-27-6-3-5-26(29(27)23-50)20-45-34(52)9-13-61-11-4-12-62-14-10-48-42/h3,5-8,15,28,30-31,48H,4,9-14,16-24H2,1-2H3,(H,45,52)(H,46,58)(H,47,57)(H,49,56)/t28-,30-,31?/m0/s1
InChIKeyWDCCESVYRYTYFF-GRMXABTLSA-N
MW867.71 g/mol
LogP-0.22
Rot. Bonds23

About CID 174345608

CID 174345608 (PubChem CID 174345608) has the molecular formula C41H52BF2N7O11 and a molecular weight of 867.71 g/mol.

Molecular Properties

Compound NameCID 174345608
PubChem CID174345608
Molecular FormulaC41H52BF2N7O11
Molecular Weight867.71 g/mol
Exact Mass867.38
IUPAC Name—
SMILES[B]NCCOCCCOCCC(=O)NCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)NCC(=O)N3CC(F)(F)CC3C(=O)C(=O)NCc3ccc(OC)c(OC)c3)NC1=O)C2
InChIInChI=1S/C41H52BF2N7O11/c1-59-32-8-7-25(15-33(32)60-2)19-46-40(58)37(55)31-18-41(43,44)24-51(31)36(54)21-47-39(57)30-16-28(38(56)49-30)17-35(53)50-22-27-6-3-5-26(29(27)23-50)20-45-34(52)9-13-61-11-4-12-62-14-10-48-42/h3,5-8,15,28,30-31,48H,4,9-14,16-24H2,1-2H3,(H,45,52)(H,46,58)(H,47,57)(H,49,56)/t28-,30-,31?/m0/s1
InChIKeyWDCCESVYRYTYFF-GRMXABTLSA-N
XLogP-0.22
TPSA223.04 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.71
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
CID 178020176
(4S)-N-[2-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-oxo-4-[2-oxo-2-[4-[(4-phenyltriazol-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidine-2-carboxamide
CID 178020100
1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one
CID 178020132
(2S)-4,4-difluoro-1-[(2S,4S)-4-[2-[4-(2-methylpropyl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 166510601
N-[2-[2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
CID 171566754
2-[4,7-bis(carboxymethyl)-10-[2-[[5-[3-[2-[2-[(3S,5S)-5-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175623591
3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4-fluoro-4-methylpyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]-N-ethylpropanamide
CID 175624154
1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde
CID 178020152
N-(2-aminoethyl)-2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindole-4-carboxamide
CID 164575283
N-[2-[2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
CID 178020221
[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-4-yl]-2-pyridinyl]methyl 3-[3-[2-[3-[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]ethylamino]-3-oxopropoxy]propanoate
CID 171768199
2-[4,7-bis(carboxymethyl)-10-[2-[[1-[[3-[[[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]methoxy-methylamino]methoxy]-3-methylbutyl]amino]-6-[4-(4-methylphenyl)butanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175625555

Frequently Asked Questions

What is the IUPAC name of CID 174345608?
The IUPAC name of CID 174345608 (CID 174345608) is not available.
What is the SMILES notation for CID 174345608?
The canonical SMILES for CID 174345608 is [B]NCCOCCCOCCC(=O)NCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)NCC(=O)N3CC(F)(F)CC3C(=O)C(=O)NCc3ccc(OC)c(OC)c3)NC1=O)C2.
What is the InChIKey of CID 174345608?
The InChIKey is WDCCESVYRYTYFF-GRMXABTLSA-N. The full InChI is InChI=1S/C41H52BF2N7O11/c1-59-32-8-7-25(15-33(32)60-2)19-46-40(58)37(55)31-18-41(43,44)24-51(31)36(54)21-47-39(57)30-16-28(38(56)49-30)17-35(53)50-22-27-6-3-5-26(29(27)23-50)20-45-34(52)9-13-61-11-4-12-62-14-10-48-42/h3,5-8,15,28,30-31,48H,4,9-14,16-24H2,1-2H3,(H,45,52)(H,46,58)(H,47,57)(H,49,56)/t28-,30-,31?/m0/s1.
What are the key properties of CID 174345608?
CID 174345608 has a molecular weight of 867.71 g/mol, XLogP of -0.22, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174345608 is sourced from PubChem (CID 174345608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).