tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate

C40H43N3O6 — CID 70970158

IUPACtert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CCN(CC(c1ccccc1)c1ccccc1)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H43N3O6/c1-40(2,3)49-39(47)41-24-30(44)22-23-43(26-35(28-14-6-4-7-15-28)29-16-8-5-9-17-29)37(45)25-42-38(46)48-27-36-33-20-12-10-18-31(33)32-19-11-13-21-34(32)36/h4-21,35-36H,22-27H2,1-3H3,(H,41,47)(H,42,46)
InChIKeyKTEMPBSZDMWZHV-UHFFFAOYSA-N
MW661.80 g/mol
LogP6.67
Rot. Bonds13

About tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate

tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate (PubChem CID 70970158) has the molecular formula C40H43N3O6 and a molecular weight of 661.80 g/mol. Its IUPAC name is tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate
PubChem CID70970158
Molecular FormulaC40H43N3O6
Molecular Weight661.80 g/mol
Exact Mass661.32
IUPAC Nametert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CCN(CC(c1ccccc1)c1ccccc1)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H43N3O6/c1-40(2,3)49-39(47)41-24-30(44)22-23-43(26-35(28-14-6-4-7-15-28)29-16-8-5-9-17-29)37(45)25-42-38(46)48-27-36-33-20-12-10-18-31(33)32-19-11-13-21-34(32)36/h4-21,35-36H,22-27H2,1-3H3,(H,41,47)(H,42,46)
InChIKeyKTEMPBSZDMWZHV-UHFFFAOYSA-N
XLogP6.67
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate with MolForge

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Related Compounds

benzyl N-[4-[2,2-diphenylethyl-[(2S)-2-(9H-fluoren-9-ylmethylcarbamoyloxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]carbamate
CID 142705163
benzyl N-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-[(2S)-2-phenylbutyl]amino]-2-oxobutyl]carbamate
CID 67372181
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 177475678
2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylcarbamic acid
CID 170354070
methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetate
CID 139577018
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
CID 118650117
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(2-phenylacetyl)amino]acetate
CID 15450756
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate (CID 70970158) is tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate is CC(C)(C)OC(=O)NCC(=O)CCN(CC(c1ccccc1)c1ccccc1)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate?
The InChIKey is KTEMPBSZDMWZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O6/c1-40(2,3)49-39(47)41-24-30(44)22-23-43(26-35(28-14-6-4-7-15-28)29-16-8-5-9-17-29)37(45)25-42-38(46)48-27-36-33-20-12-10-18-31(33)32-19-11-13-21-34(32)36/h4-21,35-36H,22-27H2,1-3H3,(H,41,47)(H,42,46).
What are the key properties of tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate?
tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate has a molecular weight of 661.80 g/mol, XLogP of 6.67, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2,2-diphenylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-2-oxobutyl]carbamate is sourced from PubChem (CID 70970158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).