N-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C28H46N4O4 — CID 90948580

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

N-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 90948580) has the molecular formula C28H46N4O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 90948580
• Molecular Formula: C28H46N4O4
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.35
• IUPAC Name: N-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCc1ccco1
• InChI: InChI=1S/C28H46N4O4/c1-18(2)24(16-21(7)26(33)29-17-22-12-11-15-36-22)31(8)28(35)25(19(3)4)30-27(34)23-13-9-10-14-32(23)20(5)6/h11-12,15-16,18-20,23-25H,9-10,13-14,17H2,1-8H3,(H,29,33)(H,30,34)/t23?,24-,25+/m1/s1
• InChIKey: HTCVNHKQLPQPSZ-ZQWZXOJDSA-N
• XLogP: 3.73
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 90948580) is N-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-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-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCc1ccco1.

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

The InChIKey is HTCVNHKQLPQPSZ-ZQWZXOJDSA-N. The full InChI is InChI=1S/C28H46N4O4/c1-18(2)24(16-21(7)26(33)29-17-22-12-11-15-36-22)31(8)28(35)25(19(3)4)30-27(34)23-13-9-10-14-32(23)20(5)6/h11-12,15-16,18-20,23-25H,9-10,13-14,17H2,1-8H3,(H,29,33)(H,30,34)/t23?,24-,25+/m1/s1.

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

N-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 502.70 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-6-(furan-2-ylmethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 90948580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).