tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate

C27H34N2O5 — CID 14352062

IUPACtert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
SMILESCC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H34N2O5/c1-18(30)24(15-9-10-16-28-25(31)34-27(2,3)4)29-26(32)33-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,23-24H,9-10,15-17H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyDPEMNOYYMOLVKI-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.18
Rot. Bonds9

About tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate

tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate (PubChem CID 14352062) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
PubChem CID14352062
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Nametert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
SMILESCC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H34N2O5/c1-18(30)24(15-9-10-16-28-25(31)34-27(2,3)4)29-26(32)33-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,23-24H,9-10,15-17H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyDPEMNOYYMOLVKI-UHFFFAOYSA-N
XLogP5.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide
CID 164673893
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate
CID 18722211
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate
CID 10393338
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate (CID 14352062) is tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate is CC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate?
The InChIKey is DPEMNOYYMOLVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-18(30)24(15-9-10-16-28-25(31)34-27(2,3)4)29-26(32)33-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,23-24H,9-10,15-17H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate?
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate has a molecular weight of 466.58 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate is sourced from PubChem (CID 14352062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).