5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid

C30H41N5O6 — CID 177368507

About 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid

5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid (PubChem CID 177368507) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
• PubChem CID: 177368507
• Molecular Formula: C30H41N5O6
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.31
• IUPAC Name: 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
• SMILES: CC(C)/N=C(/C=C\N)C(=O)NC(C(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2C(=O)O)C(C1CC1)C1CC1
• InChI: InChI=1S/C30H41N5O6/c1-16(2)32-22(12-13-31)26(36)34-24(23(17-6-7-17)18-8-9-18)27(37)33-20-10-11-21-19(14-20)15-35(25(21)28(38)39)29(40)41-30(3,4)5/h10-14,16-18,23-25H,6-9,15,31H2,1-5H3,(H,33,37)(H,34,36)(H,38,39)/b13-12-,32-22-
• InChIKey: DECDKSTXACANTF-VGLMWVBMSA-N
• XLogP: 3.74
• TPSA: 163.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?

The IUPAC name of 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid (CID 177368507) is 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid.

What is the SMILES notation for 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?

The canonical SMILES for 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid is CC(C)/N=C(/C=C\N)C(=O)NC(C(=O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2C(=O)O)C(C1CC1)C1CC1.

What is the InChIKey of 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?

The InChIKey is DECDKSTXACANTF-VGLMWVBMSA-N. The full InChI is InChI=1S/C30H41N5O6/c1-16(2)32-22(12-13-31)26(36)34-24(23(17-6-7-17)18-8-9-18)27(37)33-20-10-11-21-19(14-20)15-35(25(21)28(38)39)29(40)41-30(3,4)5/h10-14,16-18,23-25H,6-9,15,31H2,1-5H3,(H,33,37)(H,34,36)(H,38,39)/b13-12-,32-22-.

What are the key properties of 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid?

5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid has a molecular weight of 567.69 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[(Z)-4-amino-2-propan-2-yliminobut-3-enoyl]amino]-3,3-dicyclopropylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid is sourced from PubChem (CID 177368507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).