[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate

C25H30N2O4 — CID 7149969

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H30N2O4/c1-16(23(28)27-25-12-17-9-18(13-25)11-19(10-17)14-25)31-24(29)21-6-2-3-7-22(21)26-15-20-5-4-8-30-20/h2-8,16-19,26H,9-15H2,1H3,(H,27,28)/t16-,17?,18?,19?,25?/m0/s1
InChIKeyRNMHOTOPKLXZEV-DUXBZUBYSA-N
MW422.53 g/mol
LogP4.52
Rot. Bonds7

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 7149969) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
PubChem CID7149969
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H30N2O4/c1-16(23(28)27-25-12-17-9-18(13-25)11-19(10-17)14-25)31-24(29)21-6-2-3-7-22(21)26-15-20-5-4-8-30-20/h2-8,16-19,26H,9-15H2,1H3,(H,27,28)/t16-,17?,18?,19?,25?/m0/s1
InChIKeyRNMHOTOPKLXZEV-DUXBZUBYSA-N
XLogP4.52
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 27315400
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 24530175
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18091294
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 2635169
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 2563870
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968404
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 17477026
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7150002
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 55418471
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18209067
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 4319750

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate (CID 7149969) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate is C[C@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is RNMHOTOPKLXZEV-DUXBZUBYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16(23(28)27-25-12-17-9-18(13-25)11-19(10-17)14-25)31-24(29)21-6-2-3-7-22(21)26-15-20-5-4-8-30-20/h2-8,16-19,26H,9-15H2,1H3,(H,27,28)/t16-,17?,18?,19?,25?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 422.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 7149969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).