N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C50H80N8O9 — CID 20777982

About N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 20777982) has the molecular formula C50H80N8O9 and a molecular weight of 937.24 g/mol. Its IUPAC name is N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 20777982
• Molecular Formula: C50H80N8O9
• Molecular Weight: 937.24 g/mol
• Exact Mass: 936.60
• IUPAC Name: N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)/C(=N/NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C50H80N8O9/c1-14-33(6)46(56(11)50(65)43(31(2)3)52-49(64)45(32(4)5)55(9)10)38(66-12)30-42(62)57-29-21-24-37(57)47(67-13)34(7)48(63)51-35(8)44(36-22-17-15-18-23-36)54-53-39(59)25-19-16-20-28-58-40(60)26-27-41(58)61/h15,17-18,22-23,26-27,31-35,37-38,43,45-47H,14,16,19-21,24-25,28-30H2,1-13H3,(H,51,63)(H,52,64)(H,53,59)/b54-44-
• InChIKey: WGZFGDDBYUEGIK-ZCPJAKAISA-N
• XLogP: 4.14
• TPSA: 199.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.24
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 20777982) is N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)/C(=N/NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is WGZFGDDBYUEGIK-ZCPJAKAISA-N. The full InChI is InChI=1S/C50H80N8O9/c1-14-33(6)46(56(11)50(65)43(31(2)3)52-49(64)45(32(4)5)55(9)10)38(66-12)30-42(62)57-29-21-24-37(57)47(67-13)34(7)48(63)51-35(8)44(36-22-17-15-18-23-36)54-53-39(59)25-19-16-20-28-58-40(60)26-27-41(58)61/h15,17-18,22-23,26-27,31-35,37-38,43,45-47H,14,16,19-21,24-25,28-30H2,1-13H3,(H,51,63)(H,52,64)(H,53,59)/b54-44-.

What are the key properties of N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 937.24 g/mol, XLogP of 4.14, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 20777982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).