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

C25H45FN4O3 — CID 91020728

IUPACN-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCCF
InChIInChI=1S/C25H45FN4O3/c1-16(2)21(15-19(7)23(31)27-13-12-26)29(8)25(33)22(17(3)4)28-24(32)20-11-9-10-14-30(20)18(5)6/h15-18,20-22H,9-14H2,1-8H3,(H,27,31)(H,28,32)/t20?,21-,22+/m1/s1
InChIKeyCZHSVEBZVQWJJV-PDQYLBCOSA-N
MW468.66 g/mol
LogP2.91
Rot. Bonds11

About N-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-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-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 91020728) has the molecular formula C25H45FN4O3 and a molecular weight of 468.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-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 NameN-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID91020728
Molecular FormulaC25H45FN4O3
Molecular Weight468.66 g/mol
Exact Mass468.35
IUPAC NameN-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCCF
InChIInChI=1S/C25H45FN4O3/c1-16(2)21(15-19(7)23(31)27-13-12-26)29(8)25(33)22(17(3)4)28-24(32)20-11-9-10-14-30(20)18(5)6/h15-18,20-22H,9-14H2,1-8H3,(H,27,31)(H,28,32)/t20?,21-,22+/m1/s1
InChIKeyCZHSVEBZVQWJJV-PDQYLBCOSA-N
XLogP2.91
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-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-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 91020728) is N-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-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-(2-fluoroethylamino)-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-(2-fluoroethylamino)-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)NCCF.
What is the InChIKey of N-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-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 CZHSVEBZVQWJJV-PDQYLBCOSA-N. The full InChI is InChI=1S/C25H45FN4O3/c1-16(2)21(15-19(7)23(31)27-13-12-26)29(8)25(33)22(17(3)4)28-24(32)20-11-9-10-14-30(20)18(5)6/h15-18,20-22H,9-14H2,1-8H3,(H,27,31)(H,28,32)/t20?,21-,22+/m1/s1.
What are the key properties of N-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-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-(2-fluoroethylamino)-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 468.66 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-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 91020728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).