methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H48N8O6 — CID 91568367

About methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91568367) has the molecular formula C26H48N8O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91568367
• Molecular Formula: C26H48N8O6
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.37
• IUPAC Name: methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N(CNNNNC1C2CCC(C2)N1C(=O)C(NC(=O)OC)C(C)C)CC1(C)CC1)C(C)C
• InChI: InChI=1S/C26H48N8O6/c1-15(2)19(28-24(37)39-6)22(35)33(13-26(5)10-11-26)14-27-31-32-30-21-17-8-9-18(12-17)34(21)23(36)20(16(3)4)29-25(38)40-7/h15-21,27,30-32H,8-14H2,1-7H3,(H,28,37)(H,29,38)
• InChIKey: WJKOEGHWWKGCJR-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 165.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91568367) is methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N(CNNNNC1C2CCC(C2)N1C(=O)C(NC(=O)OC)C(C)C)CC1(C)CC1)C(C)C.

What is the InChIKey of methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WJKOEGHWWKGCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N8O6/c1-15(2)19(28-24(37)39-6)22(35)33(13-26(5)10-11-26)14-27-31-32-30-21-17-8-9-18(12-17)34(21)23(36)20(16(3)4)29-25(38)40-7/h15-21,27,30-32H,8-14H2,1-7H3,(H,28,37)(H,29,38).

What are the key properties of methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 568.72 g/mol, XLogP of 0.77, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[2-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]hydrazinyl]hydrazinyl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91568367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).