N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate

C26H36N3O4- — CID 86666406

IUPACN-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate
SMILESCC[C@H](C)[C@@H](/C=C/C(=O)N1[C@@H]2CC[C@H]1c1ccccc12)NC(=O)[C@H](C)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C26H37N3O4/c1-7-16(2)20(27-24(31)17(3)29(25(32)33)26(4,5)6)12-15-23(30)28-21-13-14-22(28)19-11-9-8-10-18(19)21/h8-12,15-17,20-22H,7,13-14H2,1-6H3,(H,27,31)(H,32,33)/p-1/b15-12+/t16-,17-,20+,21-,22+/m0/s1
InChIKeyPRPURCYJCLQQFV-NVYZVRPZSA-M
MW454.59 g/mol
LogP3.32
Rot. Bonds7

About N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate

N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate (PubChem CID 86666406) has the molecular formula C26H36N3O4- and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate
PubChem CID86666406
Molecular FormulaC26H36N3O4-
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC NameN-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate
SMILESCC[C@H](C)[C@@H](/C=C/C(=O)N1[C@@H]2CC[C@H]1c1ccccc12)NC(=O)[C@H](C)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C26H37N3O4/c1-7-16(2)20(27-24(31)17(3)29(25(32)33)26(4,5)6)12-15-23(30)28-21-13-14-22(28)19-11-9-8-10-18(19)21/h8-12,15-17,20-22H,7,13-14H2,1-6H3,(H,27,31)(H,32,33)/p-1/b15-12+/t16-,17-,20+,21-,22+/m0/s1
InChIKeyPRPURCYJCLQQFV-NVYZVRPZSA-M
XLogP3.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate with MolForge

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Related Compounds

(2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid
CID 67774225
2-amino-N-[1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]propanamide
CID 77352358
N-ethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
CID 122270460
(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide
CID 67772920
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 86666411
N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide
CID 162540934
(2S)-2-[acetyl(tert-butyl)amino]-N-benzylpropanamide
CID 70458040
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 77068237
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
CID 77352401
2-[butan-2-yl-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]acetic acid
CID 115420666

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate?
The IUPAC name of N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate (CID 86666406) is N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate.
What is the SMILES notation for N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate?
The canonical SMILES for N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate is CC[C@H](C)[C@@H](/C=C/C(=O)N1[C@@H]2CC[C@H]1c1ccccc12)NC(=O)[C@H](C)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate?
The InChIKey is PRPURCYJCLQQFV-NVYZVRPZSA-M. The full InChI is InChI=1S/C26H37N3O4/c1-7-16(2)20(27-24(31)17(3)29(25(32)33)26(4,5)6)12-15-23(30)28-21-13-14-22(28)19-11-9-8-10-18(19)21/h8-12,15-17,20-22H,7,13-14H2,1-6H3,(H,27,31)(H,32,33)/p-1/b15-12+/t16-,17-,20+,21-,22+/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate?
N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate has a molecular weight of 454.59 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,4S,5S)-1-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-5-methyl-1-oxohept-2-en-4-yl]amino]-1-oxopropan-2-yl]-N-tert-butylcarbamate is sourced from PubChem (CID 86666406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).