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

C26H48N4O5 — CID 123283013

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

(2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 123283013) has the molecular formula C26H48N4O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-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: (2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 123283013
• Molecular Formula: C26H48N4O5
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.36
• IUPAC Name: (2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CC(=CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)NC[C@H](O)CO
• InChI: InChI=1S/C26H48N4O5/c1-16(2)22(13-19(7)24(33)27-14-20(32)15-31)29(8)26(35)23(17(3)4)28-25(34)21-11-9-10-12-30(21)18(5)6/h13,16-18,20-23,31-32H,9-12,14-15H2,1-8H3,(H,27,33)(H,28,34)/t20-,21+,22?,23-/m0/s1
• InChIKey: DFADVHRNRVZZEL-KORDQABASA-N
• XLogP: 1.29
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-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 (2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 123283013) is (2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-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 (2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-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 (2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)NC[C@H](O)CO.

What is the InChIKey of (2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-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 DFADVHRNRVZZEL-KORDQABASA-N. The full InChI is InChI=1S/C26H48N4O5/c1-16(2)22(13-19(7)24(33)27-14-20(32)15-31)29(8)26(35)23(17(3)4)28-25(34)21-11-9-10-12-30(21)18(5)6/h13,16-18,20-23,31-32H,9-12,14-15H2,1-8H3,(H,27,33)(H,28,34)/t20-,21+,22?,23-/m0/s1.

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

(2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-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 496.69 g/mol, XLogP of 1.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[6-[[(2S)-2,3-dihydroxypropyl]amino]-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 123283013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).