CID 59483326

C60H100BN5O7 — CID 59483326

IUPAC—
SMILES[B]C(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C60H100BN5O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-46-66(47-38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-45-62-57(68)54(43-35-36-44-63-60(71)73-51-53-41-33-30-34-42-53)64-58(69)55(65-59(61)70)49-56(67)72-50-52-39-31-29-32-40-52/h29-34,39-42,54-55H,3-28,35-38,43-51H2,1-2H3,(H,62,68)(H,63,71)(H,64,69)(H,65,70)
InChIKeyYYHRDULZHOURRV-UHFFFAOYSA-N
MW1014.30 g/mol
LogP13.33
Rot. Bonds48

About CID 59483326

CID 59483326 (PubChem CID 59483326) has the molecular formula C60H100BN5O7 and a molecular weight of 1014.30 g/mol.

Molecular Properties

Compound NameCID 59483326
PubChem CID59483326
Molecular FormulaC60H100BN5O7
Molecular Weight1014.30 g/mol
Exact Mass1013.77
IUPAC Name—
SMILES[B]C(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C60H100BN5O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-46-66(47-38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-45-62-57(68)54(43-35-36-44-63-60(71)73-51-53-41-33-30-34-42-53)64-58(69)55(65-59(61)70)49-56(67)72-50-52-39-31-29-32-40-52/h29-34,39-42,54-55H,3-28,35-38,43-51H2,1-2H3,(H,62,68)(H,63,71)(H,64,69)(H,65,70)
InChIKeyYYHRDULZHOURRV-UHFFFAOYSA-N
XLogP13.33
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.30
LogP ≤ 513.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl 4-[[2-[[2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-(dihexadecylamino)-5-oxopentanoate
CID 177487963
2-methoxyethyl N-[1-[2-[di(tetradecyl)amino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 176762728
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470

Frequently Asked Questions

What is the IUPAC name of CID 59483326?
The IUPAC name of CID 59483326 (CID 59483326) is not available.
What is the SMILES notation for CID 59483326?
The canonical SMILES for CID 59483326 is [B]C(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of CID 59483326?
The InChIKey is YYHRDULZHOURRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H100BN5O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-46-66(47-38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-45-62-57(68)54(43-35-36-44-63-60(71)73-51-53-41-33-30-34-42-53)64-58(69)55(65-59(61)70)49-56(67)72-50-52-39-31-29-32-40-52/h29-34,39-42,54-55H,3-28,35-38,43-51H2,1-2H3,(H,62,68)(H,63,71)(H,64,69)(H,65,70).
What are the key properties of CID 59483326?
CID 59483326 has a molecular weight of 1014.30 g/mol, XLogP of 13.33, 48 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59483326 is sourced from PubChem (CID 59483326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).