methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene

C46H78N6O7 — CID 143176831

About methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene

methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene (PubChem CID 143176831) has the molecular formula C46H78N6O7 and a molecular weight of 827.16 g/mol. Its IUPAC name is methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene.

Molecular Properties

• Compound Name: methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene
• PubChem CID: 143176831
• Molecular Formula: C46H78N6O7
• Molecular Weight: 827.16 g/mol
• Exact Mass: 826.59
• IUPAC Name: methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene
• SMILES: C=CC.CCC.CCC.Cc1ccccc1.[H]/N=C(\C=C)c1ccc(CN(CC(CNC(=O)C(NC(=O)OC)C(C)(C)C)OC)NC(=O)C(NC(=O)OC)C(C)(C)C)cc1
• InChI: InChI=1S/C30H48N6O7.C7H8.2C3H8.C3H6/c1-11-22(31)20-14-12-19(13-15-20)17-36(35-26(38)24(30(5,6)7)34-28(40)43-10)18-21(41-8)16-32-25(37)23(29(2,3)4)33-27(39)42-9;1-7-5-3-2-4-6-7;3*1-3-2/h11-15,21,23-24,31H,1,16-18H2,2-10H3,(H,32,37)(H,33,39)(H,34,40)(H,35,38);2-6H,1H3;2*3H2,1-2H3;3H,1H2,2H3/b31-22+
• InChIKey: IBUJDFSDVUDORL-YEBDASDFSA-N
• XLogP: 8.77
• TPSA: 171.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.16
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene?

The IUPAC name of methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene (CID 143176831) is methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene.

What is the SMILES notation for methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene?

The canonical SMILES for methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene is C=CC.CCC.CCC.Cc1ccccc1.[H]/N=C(\C=C)c1ccc(CN(CC(CNC(=O)C(NC(=O)OC)C(C)(C)C)OC)NC(=O)C(NC(=O)OC)C(C)(C)C)cc1.

What is the InChIKey of methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene?

The InChIKey is IBUJDFSDVUDORL-YEBDASDFSA-N. The full InChI is InChI=1S/C30H48N6O7.C7H8.2C3H8.C3H6/c1-11-22(31)20-14-12-19(13-15-20)17-36(35-26(38)24(30(5,6)7)34-28(40)43-10)18-21(41-8)16-32-25(37)23(29(2,3)4)33-27(39)42-9;1-7-5-3-2-4-6-7;3*1-3-2/h11-15,21,23-24,31H,1,16-18H2,2-10H3,(H,32,37)(H,33,39)(H,34,40)(H,35,38);2-6H,1H3;2*3H2,1-2H3;3H,1H2,2H3/b31-22+;;;;.

What are the key properties of methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene?

methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene has a molecular weight of 827.16 g/mol, XLogP of 8.77, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[2-methoxy-3-[[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-prop-2-enimidoylphenyl)methyl]amino]propyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane;prop-1-ene;toluene is sourced from PubChem (CID 143176831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).