tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate

C28H37N3O4S — CID 170367360

IUPACtert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCNC(=S)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H37N3O4S/c1-28(2,3)35-26(32)30-18-12-6-4-5-11-17-29-25(36)31-27(33)34-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24H,4-6,11-12,17-19H2,1-3H3,(H,30,32)(H2,29,31,33,36)
InChIKeyOYTMJJTXAGPQOR-UHFFFAOYSA-N
MW511.69 g/mol
LogP5.87
Rot. Bonds10

About tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate

tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate (PubChem CID 170367360) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate
PubChem CID170367360
Molecular FormulaC28H37N3O4S
Molecular Weight511.69 g/mol
Exact Mass511.25
IUPAC Nametert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCNC(=S)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H37N3O4S/c1-28(2,3)35-26(32)30-18-12-6-4-5-11-17-29-25(36)31-27(33)34-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24H,4-6,11-12,17-19H2,1-3H3,(H,30,32)(H2,29,31,33,36)
InChIKeyOYTMJJTXAGPQOR-UHFFFAOYSA-N
XLogP5.87
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)hexyl]carbamate
CID 170367359
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
9H-fluoren-9-ylmethyl N-[5-[(2-methylpropan-2-yl)oxy]pentyl]carbamate
CID 176788717
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
CID 11234845
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
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
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 149436991
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid
CID 138611797
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate?
The IUPAC name of tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate (CID 170367360) is tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCNC(=S)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate?
The InChIKey is OYTMJJTXAGPQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-28(2,3)35-26(32)30-18-12-6-4-5-11-17-29-25(36)31-27(33)34-19-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h7-10,13-16,24H,4-6,11-12,17-19H2,1-3H3,(H,30,32)(H2,29,31,33,36).
What are the key properties of tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate?
tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate has a molecular weight of 511.69 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate is sourced from PubChem (CID 170367360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).