tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate

C33H41N3O4 — CID 59988350

IUPACtert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate
SMILESCN(CCCc1ccc(CNC(=O)OC(C)(C)C)cc1)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H41N3O4/c1-33(2,3)40-32(38)35-22-25-17-15-24(16-18-25)10-9-20-36(4)21-19-34-31(37)39-23-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30/h5-8,11-18,30H,9-10,19-23H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyHBKLJSFGFGWBDF-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.11
Rot. Bonds11

About tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate (PubChem CID 59988350) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate
PubChem CID59988350
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Nametert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate
SMILESCN(CCCc1ccc(CNC(=O)OC(C)(C)C)cc1)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H41N3O4/c1-33(2,3)40-32(38)35-22-25-17-15-24(16-18-25)10-9-20-36(4)21-19-34-31(37)39-23-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30/h5-8,11-18,30H,9-10,19-23H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyHBKLJSFGFGWBDF-UHFFFAOYSA-N
XLogP6.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[5-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]-2-pyridinyl]methyl]carbamate
CID 59988289
tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate
CID 59988344
2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 177475678
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(2-phenylacetyl)amino]acetate
CID 15450756
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
CID 118650117
2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylcarbamic acid
CID 170354070
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 118340093
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 138113808
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate (CID 59988350) is tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate is CN(CCCc1ccc(CNC(=O)OC(C)(C)C)cc1)CCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate?
The InChIKey is HBKLJSFGFGWBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-33(2,3)40-32(38)35-22-25-17-15-24(16-18-25)10-9-20-36(4)21-19-34-31(37)39-23-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30/h5-8,11-18,30H,9-10,19-23H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate has a molecular weight of 543.71 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59988350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).