(E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C26H45N3O4 — CID 58650053

IUPAC(E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C26H45N3O4/c1-17(2)22(16-19(5)26(32)33)28(6)25(31)23(20-12-8-7-9-13-20)27-24(30)21-14-10-11-15-29(21)18(3)4/h16-18,20-23H,7-15H2,1-6H3,(H,27,30)(H,32,33)/b19-16+/t21?,22-,23+/m1/s1
InChIKeyBBZQRWKKAFBCAI-AODBLRLPSA-N
MW463.66 g/mol
LogP3.83
Rot. Bonds9

About (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 58650053) has the molecular formula C26H45N3O4 and a molecular weight of 463.66 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID58650053
Molecular FormulaC26H45N3O4
Molecular Weight463.66 g/mol
Exact Mass463.34
IUPAC Name(E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C26H45N3O4/c1-17(2)22(16-19(5)26(32)33)28(6)25(31)23(20-12-8-7-9-13-20)27-24(30)21-14-10-11-15-29(21)18(3)4/h16-18,20-23H,7-15H2,1-6H3,(H,27,30)(H,32,33)/b19-16+/t21?,22-,23+/m1/s1
InChIKeyBBZQRWKKAFBCAI-AODBLRLPSA-N
XLogP3.83
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Related Compounds

(E)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 66595903
(4R)-4-[[(2R)-3,3-dimethyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90715470
(E,4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]hex-2-enoic acid
CID 58649888
(4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoic acid
CID 91178765
(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 90723630
N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58650530
(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 147828796
(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 71013039
(4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90706524
(2R)-N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 90722583
(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 59234244
1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid
CID 21031577

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 58650053) is (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C1CCCCC1)C(=O)O.
What is the InChIKey of (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is BBZQRWKKAFBCAI-AODBLRLPSA-N. The full InChI is InChI=1S/C26H45N3O4/c1-17(2)22(16-19(5)26(32)33)28(6)25(31)23(20-12-8-7-9-13-20)27-24(30)21-14-10-11-15-29(21)18(3)4/h16-18,20-23H,7-15H2,1-6H3,(H,27,30)(H,32,33)/b19-16+/t21?,22-,23+/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 463.66 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-cyclohexyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 58650053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).