3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

C32H40N4O8 — CID 102581444

IUPAC3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(=NCC1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H40N4O8/c1-30(2,3)43-27(39)34-26(35-28(40)44-31(4,5)6)33-17-19-15-32(16-19,25(37)38)36-29(41)42-18-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,19,24H,15-18H2,1-6H3,(H,36,41)(H,37,38)(H2,33,34,35,39,40)
InChIKeyAVMYFOHOWKZBHV-UHFFFAOYSA-N
MW608.69 g/mol
LogP5.16
Rot. Bonds6

About 3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 102581444) has the molecular formula C32H40N4O8 and a molecular weight of 608.69 g/mol. Its IUPAC name is 3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
PubChem CID102581444
Molecular FormulaC32H40N4O8
Molecular Weight608.69 g/mol
Exact Mass608.28
IUPAC Name3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(=NCC1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H40N4O8/c1-30(2,3)43-27(39)34-26(35-28(40)44-31(4,5)6)33-17-19-15-32(16-19,25(37)38)36-29(41)42-18-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,19,24H,15-18H2,1-6H3,(H,36,41)(H,37,38)(H2,33,34,35,39,40)
InChIKeyAVMYFOHOWKZBHV-UHFFFAOYSA-N
XLogP5.16
TPSA164.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 51340588
4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 21350526
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171951066
tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
CID 11399449
3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 155896175
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
CID 1268237
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 172915787
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 162684955

Frequently Asked Questions

What is the IUPAC name of 3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid (CID 102581444) is 3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)NC(=NCC1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is AVMYFOHOWKZBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O8/c1-30(2,3)43-27(39)34-26(35-28(40)44-31(4,5)6)33-17-19-15-32(16-19,25(37)38)36-29(41)42-18-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,19,24H,15-18H2,1-6H3,(H,36,41)(H,37,38)(H2,33,34,35,39,40).
What are the key properties of 3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 608.69 g/mol, XLogP of 5.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 102581444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).