tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate

C27H43FN4O3 — CID 144584302

IUPACtert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate
SMILESCC(C)CC(C)CC1Cc2ccc(N)cc2C1C(=O)N(CC(C)(C)F)/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C27H43FN4O3/c1-16(2)11-17(3)12-19-13-18-9-10-20(29)14-21(18)22(19)23(33)32(15-27(7,8)28)24(30)31-25(34)35-26(4,5)6/h9-10,14,16-17,19,22H,11-13,15,29H2,1-8H3,(H2,30,31,34)
InChIKeySXCNSXWQTKCJFR-UHFFFAOYSA-N
MW490.66 g/mol
LogP5.42
Rot. Bonds7

About tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate

tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate (PubChem CID 144584302) has the molecular formula C27H43FN4O3 and a molecular weight of 490.66 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate
PubChem CID144584302
Molecular FormulaC27H43FN4O3
Molecular Weight490.66 g/mol
Exact Mass490.33
IUPAC Nametert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate
SMILESCC(C)CC(C)CC1Cc2ccc(N)cc2C1C(=O)N(CC(C)(C)F)/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C27H43FN4O3/c1-16(2)11-17(3)12-19-13-18-9-10-20(29)14-21(18)22(19)23(33)32(15-27(7,8)28)24(30)31-25(34)35-26(4,5)6/h9-10,14,16-17,19,22H,11-13,15,29H2,1-8H3,(H2,30,31,34)
InChIKeySXCNSXWQTKCJFR-UHFFFAOYSA-N
XLogP5.42
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate (CID 144584302) is tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate is CC(C)CC(C)CC1Cc2ccc(N)cc2C1C(=O)N(CC(C)(C)F)/C(N)=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate?
The InChIKey is SXCNSXWQTKCJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FN4O3/c1-16(2)11-17(3)12-19-13-18-9-10-20(29)14-21(18)22(19)23(33)32(15-27(7,8)28)24(30)31-25(34)35-26(4,5)6/h9-10,14,16-17,19,22H,11-13,15,29H2,1-8H3,(H2,30,31,34).
What are the key properties of tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate?
tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate has a molecular weight of 490.66 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino-[[6-amino-2-(2,4-dimethylpentyl)-2,3-dihydro-1H-indene-1-carbonyl]-(2-fluoro-2-methylpropyl)amino]methylidene]carbamate is sourced from PubChem (CID 144584302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).