9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate

C62H87N3O6 — CID 154980719

IUPAC9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCCCCCCCCN(Cc1ccc(OCCCC(=O)NCc2ccc(C3CCCCCCCCCCC3)cc2)cc1OC)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C62H87N3O6/c1-3-4-5-6-7-8-9-10-14-17-20-27-42-65(61(67)46-64-62(68)71-48-58-56-33-25-23-31-54(56)55-32-24-26-34-57(55)58)47-52-40-41-53(44-59(52)69-2)70-43-28-35-60(66)63-45-49-36-38-51(39-37-49)50-29-21-18-15-12-11-13-16-19-22-30-50/h23-26,31-34,36-41,44,50,58H,3-22,27-30,35,42-43,45-48H2,1-2H3,(H,63,66)(H,64,68)
InChIKeyLSGVYNGKRJLGOF-UHFFFAOYSA-N
MW970.39 g/mol
LogP15.13
Rot. Bonds28

About 9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate (PubChem CID 154980719) has the molecular formula C62H87N3O6 and a molecular weight of 970.39 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate
PubChem CID154980719
Molecular FormulaC62H87N3O6
Molecular Weight970.39 g/mol
Exact Mass969.66
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCCCCCCCCN(Cc1ccc(OCCCC(=O)NCc2ccc(C3CCCCCCCCCCC3)cc2)cc1OC)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C62H87N3O6/c1-3-4-5-6-7-8-9-10-14-17-20-27-42-65(61(67)46-64-62(68)71-48-58-56-33-25-23-31-54(56)55-32-24-26-34-57(55)58)47-52-40-41-53(44-59(52)69-2)70-43-28-35-60(66)63-45-49-36-38-51(39-37-49)50-29-21-18-15-12-11-13-16-19-22-30-50/h23-26,31-34,36-41,44,50,58H,3-22,27-30,35,42-43,45-48H2,1-2H3,(H,63,66)(H,64,68)
InChIKeyLSGVYNGKRJLGOF-UHFFFAOYSA-N
XLogP15.13
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.39
LogP ≤ 515.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate
CID 121336694
9H-fluoren-9-ylmethyl N-[2-[2-[3-[2-[[4-[4-(ethylamino)-4-oxobutoxy]-2-methoxyphenyl]methyl-methylamino]ethylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
CID 59622768
N,N-dimethyl-3-oxa-5,6,7-triaza-2,12-diazoniatricyclo[6.4.0.02,6]dodeca-1,4,7,9,11-pentaen-4-amine;N-ethyl-N-propan-2-ylpropan-2-amine;11-(9H-fluoren-9-ylmethoxycarbonylamino)undecanoic acid;9H-fluoren-9-ylmethyl N-[11-[hexadecyl-[[2-methoxy-4-[4-[(4-methylphenyl)methylamino]-4-oxobutoxy]phenyl]methyl]amino]-11-oxoundecyl]carbamate;4-[4-[(hexadecylamino)methyl]-3-methoxyphenoxy]-N-[(4-methylphenyl)methyl]butanamide;hexafluorophosphate
CID 159899733
9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate
CID 90005027
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
N-[[4-[2-(dimethylamino)ethyl]-3-methoxyphenyl]methyl]nonanamide
CID 67659751
9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate
CID 71171472
3-[2-[[ethyl(propyl)amino]methyl]-5-methoxyphenoxy]-N-[(4-pentylphenyl)methyl]propanamide
CID 146282335
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate
CID 59704031
4-[4-[[2-aminoethyl(methyl)amino]methyl]-3-methoxyphenoxy]-N-ethylbutanamide
CID 59222872
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methyl-2-[(3,4,5-trioctadecoxyphenyl)methyl]butanoic acid
CID 23150802

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate (CID 154980719) is 9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate is CCCCCCCCCCCCCCN(Cc1ccc(OCCCC(=O)NCc2ccc(C3CCCCCCCCCCC3)cc2)cc1OC)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate?
The InChIKey is LSGVYNGKRJLGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H87N3O6/c1-3-4-5-6-7-8-9-10-14-17-20-27-42-65(61(67)46-64-62(68)71-48-58-56-33-25-23-31-54(56)55-32-24-26-34-57(55)58)47-52-40-41-53(44-59(52)69-2)70-43-28-35-60(66)63-45-49-36-38-51(39-37-49)50-29-21-18-15-12-11-13-16-19-22-30-50/h23-26,31-34,36-41,44,50,58H,3-22,27-30,35,42-43,45-48H2,1-2H3,(H,63,66)(H,64,68).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate has a molecular weight of 970.39 g/mol, XLogP of 15.13, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[[4-[4-[(4-cyclododecylphenyl)methylamino]-4-oxobutoxy]-2-methoxyphenyl]methyl-tetradecylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 154980719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).