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

C27H35N3O5 — CID 135015939

IUPACtert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
SMILESCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H35N3O5/c1-27(2,3)35-25(32)29-16-10-9-15-23(24(31)28-4)30-26(33)34-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22-23H,9-10,15-17H2,1-4H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeySYTCTGCNSGZZMG-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.33
Rot. Bonds9

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

tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate (PubChem CID 135015939) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
PubChem CID135015939
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Nametert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
SMILESCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H35N3O5/c1-27(2,3)35-25(32)29-16-10-9-15-23(24(31)28-4)30-26(33)34-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22-23H,9-10,15-17H2,1-4H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeySYTCTGCNSGZZMG-UHFFFAOYSA-N
XLogP4.33
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide
CID 164673893
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
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
methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate
CID 15138216
(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
(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
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate (CID 135015939) is tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate is CNC(=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-(methylamino)-6-oxohexyl]carbamate?
The InChIKey is SYTCTGCNSGZZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-27(2,3)35-25(32)29-16-10-9-15-23(24(31)28-4)30-26(33)34-17-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,22-23H,9-10,15-17H2,1-4H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate?
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate has a molecular weight of 481.59 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 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-(methylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 135015939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).