(E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid

C24H29N3O5 — CID 99997650

IUPAC(E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
SMILESCC1(C)C[C@H]2C[C@](C)(CN2[C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)/C=C/C(=O)O)cc23)C1
InChIInChI=1S/C24H29N3O5/c1-23(2)9-15-10-24(3,12-23)13-27(15)21(22(31)32)17-11-25-18-5-4-14(8-16(17)18)26-19(28)6-7-20(29)30/h4-8,11,15,21,25H,9-10,12-13H2,1-3H3,(H,26,28)(H,29,30)(H,31,32)/b7-6+/t15-,21+,24-/m0/s1
InChIKeyVZCFUIKILGYNGM-KAKMSODBSA-N
MW439.51 g/mol
LogP3.77
Rot. Bonds6

About (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 99997650) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
PubChem CID99997650
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid
SMILESCC1(C)C[C@H]2C[C@](C)(CN2[C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)/C=C/C(=O)O)cc23)C1
InChIInChI=1S/C24H29N3O5/c1-23(2)9-15-10-24(3,12-23)13-27(15)21(22(31)32)17-11-25-18-5-4-14(8-16(17)18)26-19(28)6-7-20(29)30/h4-8,11,15,21,25H,9-10,12-13H2,1-3H3,(H,26,28)(H,29,30)(H,31,32)/b7-6+/t15-,21+,24-/m0/s1
InChIKeyVZCFUIKILGYNGM-KAKMSODBSA-N
XLogP3.77
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid (CID 99997650) is (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid is CC1(C)C[C@H]2C[C@](C)(CN2[C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)/C=C/C(=O)O)cc23)C1.
What is the InChIKey of (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is VZCFUIKILGYNGM-KAKMSODBSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-23(2)9-15-10-24(3,12-23)13-27(15)21(22(31)32)17-11-25-18-5-4-14(8-16(17)18)26-19(28)6-7-20(29)30/h4-8,11,15,21,25H,9-10,12-13H2,1-3H3,(H,26,28)(H,29,30)(H,31,32)/b7-6+/t15-,21+,24-/m0/s1.
What are the key properties of (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 439.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-[(R)-carboxy-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 99997650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).