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

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

N-[(2S)-1-[[(3S)-6-[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 90983730) has the molecular formula C34H55N5O5 and a molecular weight of 613.84 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-1-[[(3S)-6-[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID	90983730
Molecular Formula	C34H55N5O5
Molecular Weight	613.84 g/mol
Exact Mass	613.42
IUPAC Name	N-[(2S)-1-[[(3S)-6-[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-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)C(=O)N1CCC[C@H]1C(=O)NCc1ccco1
InChI	InChI=1S/C34H55N5O5/c1-22(2)28(20-24(5)32(42)39-18-12-16-26(39)30(40)35-21-25-14-13-19-44-25)37(9)33(43)29(34(6,7)8)36-31(41)27-15-10-11-17-38(27)23(3)4/h13-14,19-20,22-23,26-29H,10-12,15-18,21H2,1-9H3,(H,35,40)(H,36,41)/t26-,27?,28+,29+/m0/s1
InChIKey	IHWPGWWIYPZFSN-GLVAHPDSSA-N
XLogP	4.11
TPSA	115.20 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(3S)-6-[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 90983730) is N-[(2S)-1-[[(3S)-6-[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3S)-6-[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3S)-6-[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-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)C(=O)N1CCC[C@H]1C(=O)NCc1ccco1.

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

The InChIKey is IHWPGWWIYPZFSN-GLVAHPDSSA-N. The full InChI is InChI=1S/C34H55N5O5/c1-22(2)28(20-24(5)32(42)39-18-12-16-26(39)30(40)35-21-25-14-13-19-44-25)37(9)33(43)29(34(6,7)8)36-31(41)27-15-10-11-17-38(27)23(3)4/h13-14,19-20,22-23,26-29H,10-12,15-18,21H2,1-9H3,(H,35,40)(H,36,41)/t26-,27?,28+,29+/m0/s1.

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

N-[(2S)-1-[[(3S)-6-[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 613.84 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-6-[(2S)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 90983730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).