N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C29H52N4O5 — CID 90913869

About N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 90913869) has the molecular formula C29H52N4O5 and a molecular weight of 536.76 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 90913869
• Molecular Formula: C29H52N4O5
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.39
• IUPAC Name: N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: COC[C@@H]1CC[C@@H](COC)N1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C
• InChI: InChI=1S/C29H52N4O5/c1-19(2)25(16-21(5)28(35)33-22(17-37-8)13-14-23(33)18-38-9)32(7)29(36)26(20(3)4)30-27(34)24-12-10-11-15-31(24)6/h16,19-20,22-26H,10-15,17-18H2,1-9H3,(H,30,34)/t22-,23-,24?,25+,26-/m0/s1
• InChIKey: VAMDDXUFFWETKV-VCHHJISLSA-N
• XLogP: 2.69
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
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 N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 90913869) is N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is COC[C@@H]1CC[C@@H](COC)N1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The InChIKey is VAMDDXUFFWETKV-VCHHJISLSA-N. The full InChI is InChI=1S/C29H52N4O5/c1-19(2)25(16-21(5)28(35)33-22(17-37-8)13-14-23(33)18-38-9)32(7)29(36)26(20(3)4)30-27(34)24-12-10-11-15-31(24)6/h16,19-20,22-26H,10-15,17-18H2,1-9H3,(H,30,34)/t22-,23-,24?,25+,26-/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 536.76 g/mol, XLogP of 2.69, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-6-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 90913869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).