N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C30H55N5O4 — CID 21031589

About N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 21031589) has the molecular formula C30H55N5O4 and a molecular weight of 549.80 g/mol. Its IUPAC name is N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 21031589
• Molecular Formula: C30H55N5O4
• Molecular Weight: 549.80 g/mol
• Exact Mass: 549.43
• IUPAC Name: N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C30H55N5O4/c1-21(2)26(20-24(7)28(36)31-13-11-14-34-16-18-39-19-17-34)33(8)30(38)27(22(3)4)32-29(37)25-12-9-10-15-35(25)23(5)6/h20-23,25-27H,9-19H2,1-8H3,(H,31,36)(H,32,37)/b24-20+
• InChIKey: IGGOSTYTTVMLGG-HIXSDJFHSA-N
• XLogP: 2.66
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.80
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 21031589) is N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCCCN1CCOCC1.

What is the InChIKey of N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is IGGOSTYTTVMLGG-HIXSDJFHSA-N. The full InChI is InChI=1S/C30H55N5O4/c1-21(2)26(20-24(7)28(36)31-13-11-14-34-16-18-39-19-17-34)33(8)30(38)27(22(3)4)32-29(37)25-12-9-10-15-35(25)23(5)6/h20-23,25-27H,9-19H2,1-8H3,(H,31,36)(H,32,37)/b24-20+.

What are the key properties of N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 549.80 g/mol, XLogP of 2.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E)-2,5-dimethyl-6-(3-morpholin-4-ylpropylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 21031589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).