CID 163730766

C37H48FN5O6Si — CID 163730766

IUPAC—
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@](NC(=O)c2coc3cc(OC)ccc23)([Si]C)C2CCCCC2)c(F)c1
InChIInChI=1S/C37H48FN5O6Si/c1-6-32(44)40-33(35(46)43-18-16-42(3)17-19-43)23(2)24-12-15-30(29(38)20-24)39-36(47)37(50-5,25-10-8-7-9-11-25)41-34(45)28-22-49-31-21-26(48-4)13-14-27(28)31/h12-15,20-23,25,33H,6-11,16-19H2,1-5H3,(H,39,47)(H,40,44)(H,41,45)/t23-,33+,37-/m0/s1
InChIKeyBQPRMLUKPBLXGH-ZIBZMAJCSA-N
MW705.90 g/mol
LogP4.75
Rot. Bonds12

About CID 163730766

CID 163730766 (PubChem CID 163730766) has the molecular formula C37H48FN5O6Si and a molecular weight of 705.90 g/mol.

Molecular Properties

Compound NameCID 163730766
PubChem CID163730766
Molecular FormulaC37H48FN5O6Si
Molecular Weight705.90 g/mol
Exact Mass705.34
IUPAC Name—
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@](NC(=O)c2coc3cc(OC)ccc23)([Si]C)C2CCCCC2)c(F)c1
InChIInChI=1S/C37H48FN5O6Si/c1-6-32(44)40-33(35(46)43-18-16-42(3)17-19-43)23(2)24-12-15-30(29(38)20-24)39-36(47)37(50-5,25-10-8-7-9-11-25)41-34(45)28-22-49-31-21-26(48-4)13-14-27(28)31/h12-15,20-23,25,33H,6-11,16-19H2,1-5H3,(H,39,47)(H,40,44)(H,41,45)/t23-,33+,37-/m0/s1
InChIKeyBQPRMLUKPBLXGH-ZIBZMAJCSA-N
XLogP4.75
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.90
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide
CID 155055866
(2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide
CID 154677354
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide
CID 155025003
(2R)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide
CID 154677423
N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide
CID 154677562
(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide
CID 162691426
(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide
CID 161254587
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024967
N-[(2R,3S)-3-[4-[[2-[(1S)-2,3-dihydro-1H-inden-1-yl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155035326
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 161254586
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]propanamide
CID 155047054
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155025000

Frequently Asked Questions

What is the IUPAC name of CID 163730766?
The IUPAC name of CID 163730766 (CID 163730766) is not available.
What is the SMILES notation for CID 163730766?
The canonical SMILES for CID 163730766 is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@](NC(=O)c2coc3cc(OC)ccc23)([Si]C)C2CCCCC2)c(F)c1.
What is the InChIKey of CID 163730766?
The InChIKey is BQPRMLUKPBLXGH-ZIBZMAJCSA-N. The full InChI is InChI=1S/C37H48FN5O6Si/c1-6-32(44)40-33(35(46)43-18-16-42(3)17-19-43)23(2)24-12-15-30(29(38)20-24)39-36(47)37(50-5,25-10-8-7-9-11-25)41-34(45)28-22-49-31-21-26(48-4)13-14-27(28)31/h12-15,20-23,25,33H,6-11,16-19H2,1-5H3,(H,39,47)(H,40,44)(H,41,45)/t23-,33+,37-/m0/s1.
What are the key properties of CID 163730766?
CID 163730766 has a molecular weight of 705.90 g/mol, XLogP of 4.75, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163730766 is sourced from PubChem (CID 163730766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).