5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane

C48H81N7O3 — CID 143416287

About 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane

5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane (PubChem CID 143416287) has the molecular formula C48H81N7O3 and a molecular weight of 804.22 g/mol. Its IUPAC name is 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane.

Molecular Properties

• Compound Name: 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane
• PubChem CID: 143416287
• Molecular Formula: C48H81N7O3
• Molecular Weight: 804.22 g/mol
• Exact Mass: 803.64
• IUPAC Name: 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane
• SMILES: C=C(C/C(C)=C/C1=C(CCC)C(C[C@@H](C)NCC(=O)N2CCCC2C#N)(/C(=N/C)N(OC)C(C)CCC)c2ccc(C(=O)NC)cc2CC1)NC.CC.CCCCC
• InChI: InChI=1S/C41H63N7O3.C5H12.C2H6/c1-11-14-31(6)48(51-10)40(45-9)41(25-30(5)46-27-38(49)47-21-13-16-35(47)26-42)36(15-12-2)32(23-28(3)22-29(4)43-7)17-18-33-24-34(39(50)44-8)19-20-37(33)41;1-3-5-4-2;1-2/h19-20,23-24,30-31,35,43,46H,4,11-18,21-22,25,27H2,1-3,5-10H3,(H,44,50);3-5H2,1-2H3;1-2H3/b28-23+,45-40-;;/t30-,31?,35?,41?;;/m1../s1
• InChIKey: GJDDUGZDNOKQDR-QZHNFULUSA-N
• XLogP: 9.58
• TPSA: 122.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.22
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane?

The IUPAC name of 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane (CID 143416287) is 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane.

What is the SMILES notation for 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane?

The canonical SMILES for 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane is C=C(C/C(C)=C/C1=C(CCC)C(C[C@@H](C)NCC(=O)N2CCCC2C#N)(/C(=N/C)N(OC)C(C)CCC)c2ccc(C(=O)NC)cc2CC1)NC.CC.CCCCC.

What is the InChIKey of 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane?

The InChIKey is GJDDUGZDNOKQDR-QZHNFULUSA-N. The full InChI is InChI=1S/C41H63N7O3.C5H12.C2H6/c1-11-14-31(6)48(51-10)40(45-9)41(25-30(5)46-27-38(49)47-21-13-16-35(47)26-42)36(15-12-2)32(23-28(3)22-29(4)43-7)17-18-33-24-34(39(50)44-8)19-20-37(33)41;1-3-5-4-2;1-2/h19-20,23-24,30-31,35,43,46H,4,11-18,21-22,25,27H2,1-3,5-10H3,(H,44,50);3-5H2,1-2H3;1-2H3/b28-23+,45-40-;;/t30-,31?,35?,41?;;/m1../s1.

What are the key properties of 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane?

5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane has a molecular weight of 804.22 g/mol, XLogP of 9.58, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-5-(N-methoxy-N'-methyl-N-pentan-2-ylcarbamimidoyl)-N-methyl-7-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-6-propyl-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;pentane is sourced from PubChem (CID 143416287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).