tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate

C33H34N4O7 — CID 102287885

IUPACtert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C33H34N4O7/c1-33(2,3)44-31(41)34-18-10-17-27(28(38)36-37-29(39)24-15-8-9-16-25(24)30(37)40)35-32(42)43-19-26-22-13-6-4-11-20(22)21-12-5-7-14-23(21)26/h4-9,11-16,26-27H,10,17-19H2,1-3H3,(H,34,41)(H,35,42)(H,36,38)/t27-/m0/s1
InChIKeyRENJDTFQONMMCA-MHZLTWQESA-N
MW598.66 g/mol
LogP4.53
Rot. Bonds9

About tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate

tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate (PubChem CID 102287885) has the molecular formula C33H34N4O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
PubChem CID102287885
Molecular FormulaC33H34N4O7
Molecular Weight598.66 g/mol
Exact Mass598.24
IUPAC Nametert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C33H34N4O7/c1-33(2,3)44-31(41)34-18-10-17-27(28(38)36-37-29(39)24-15-8-9-16-25(24)30(37)40)35-32(42)43-19-26-22-13-6-4-11-20(22)21-12-5-7-14-23(21)26/h4-9,11-16,26-27H,10,17-19H2,1-3H3,(H,34,41)(H,35,42)(H,36,38)/t27-/m0/s1
InChIKeyRENJDTFQONMMCA-MHZLTWQESA-N
XLogP4.53
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 102531343
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171639994
methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate
CID 15138216
potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide
CID 164673893
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate (CID 102287885) is tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate?
The InChIKey is RENJDTFQONMMCA-MHZLTWQESA-N. The full InChI is InChI=1S/C33H34N4O7/c1-33(2,3)44-31(41)34-18-10-17-27(28(38)36-37-29(39)24-15-8-9-16-25(24)30(37)40)35-32(42)43-19-26-22-13-6-4-11-20(22)21-12-5-7-14-23(21)26/h4-9,11-16,26-27H,10,17-19H2,1-3H3,(H,34,41)(H,35,42)(H,36,38)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate?
tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate has a molecular weight of 598.66 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-5-[(1,3-dioxoisoindol-2-yl)amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentyl]carbamate is sourced from PubChem (CID 102287885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).