tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate

C26H30N4O5 — CID 170915432

IUPACtert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C=[N+]=[N-]
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(33)30-22(23(31)15-29-27)13-8-14-28-24(32)34-16-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,15,21-22H,8,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t22-/m0/s1
InChIKeyJHFVEUIAAZFIIF-QFIPXVFZSA-N
MW478.55 g/mol
LogP4.07
Rot. Bonds9

About tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate

tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate (PubChem CID 170915432) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate
PubChem CID170915432
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Nametert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C=[N+]=[N-]
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(33)30-22(23(31)15-29-27)13-8-14-28-24(32)34-16-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,15,21-22H,8,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t22-/m0/s1
InChIKeyJHFVEUIAAZFIIF-QFIPXVFZSA-N
XLogP4.07
TPSA130.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773
(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118247237
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
(2,3,4,5,6-pentafluorophenyl) (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 12990593
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
(2,4,5-trichlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164674535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate (CID 170915432) is tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate?
The InChIKey is JHFVEUIAAZFIIF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-26(2,3)35-25(33)30-22(23(31)15-29-27)13-8-14-28-24(32)34-16-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,15,21-22H,8,13-14,16H2,1-3H3,(H,28,32)(H,30,33)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate has a molecular weight of 478.55 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-diazo-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 170915432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).