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

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

N-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 163821070) has the molecular formula C26H45N5O4 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-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-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
PubChem CID	163821070
Molecular Formula	C26H45N5O4
Molecular Weight	491.68 g/mol
Exact Mass	491.35
IUPAC Name	N-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
SMILES	C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)C)C(=O)N1CCCC1C(N)=O
InChI	InChI=1S/C26H45N5O4/c1-16(2)21(15-18(5)25(34)31-14-10-12-19(31)23(27)32)30(7)26(35)22(17(3)4)28-24(33)20-11-8-9-13-29(20)6/h15-17,19-22H,8-14H2,1-7H3,(H2,27,32)(H,28,33)/b18-15+/t19?,20?,21-,22?/m1/s1
InChIKey	NVLRTHOKFXKTHK-HTRGVCCOSA-N
XLogP	1.52
TPSA	116.05 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-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-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 163821070) is N-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-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-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-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-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)C)C(=O)N1CCCC1C(N)=O.

What is the InChIKey of N-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-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 NVLRTHOKFXKTHK-HTRGVCCOSA-N. The full InChI is InChI=1S/C26H45N5O4/c1-16(2)21(15-18(5)25(34)31-14-10-12-19(31)23(27)32)30(7)26(35)22(17(3)4)28-24(33)20-11-8-9-13-29(20)6/h15-17,19-22H,8-14H2,1-7H3,(H2,27,32)(H,28,33)/b18-15+/t19?,20?,21-,22?/m1/s1.

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

N-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-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 491.68 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E,3S)-6-(2-carbamoylpyrrolidin-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 163821070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).