tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate

C26H30N2O5 — CID 22823403

IUPACtert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H30N2O5/c1-16(2)13-21(28-25(31)33-26(3,4)5)23(29)27-19-12-11-18-14-20(17-9-7-6-8-10-17)24(30)32-22(18)15-19/h6-12,14-16,21H,13H2,1-5H3,(H,27,29)(H,28,31)/t21-/m0/s1
InChIKeyYWRZUUFRDOVXHR-NRFANRHFSA-N
MW450.54 g/mol
LogP5.34
Rot. Bonds6

About tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate (PubChem CID 22823403) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate
PubChem CID22823403
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H30N2O5/c1-16(2)13-21(28-25(31)33-26(3,4)5)23(29)27-19-12-11-18-14-20(17-9-7-6-8-10-17)24(30)32-22(18)15-19/h6-12,14-16,21H,13H2,1-5H3,(H,27,29)(H,28,31)/t21-/m0/s1
InChIKeyYWRZUUFRDOVXHR-NRFANRHFSA-N
XLogP5.34
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 165404735
tert-butyl N-[(2S)-1-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 164624600
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3792783
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 87358516
(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3479441
tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047521
tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate (CID 22823403) is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2cc(-c3ccccc3)c(=O)oc2c1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate?
The InChIKey is YWRZUUFRDOVXHR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-16(2)13-21(28-25(31)33-26(3,4)5)23(29)27-19-12-11-18-14-20(17-9-7-6-8-10-17)24(30)32-22(18)15-19/h6-12,14-16,21H,13H2,1-5H3,(H,27,29)(H,28,31)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate is sourced from PubChem (CID 22823403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).