(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid

C23H41N3O4 — CID 91286819

IUPAC(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=C[C@@H](NC(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C23H41N3O4/c1-14(2)17(13-16(5)22(29)30)24-21(28)19(23(6,7)8)25-20(27)18-11-9-10-12-26(18)15(3)4/h13-15,17-19H,9-12H2,1-8H3,(H,24,28)(H,25,27)(H,29,30)/t17-,18?,19-/m1/s1
InChIKeyLEHZNMBGANESJD-ZYYFHIKCSA-N
MW423.60 g/mol
LogP2.95
Rot. Bonds8

About (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid (PubChem CID 91286819) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid
PubChem CID91286819
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Name(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=C[C@@H](NC(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C23H41N3O4/c1-14(2)17(13-16(5)22(29)30)24-21(28)19(23(6,7)8)25-20(27)18-11-9-10-12-26(18)15(3)4/h13-15,17-19H,9-12H2,1-8H3,(H,24,28)(H,25,27)(H,29,30)/t17-,18?,19-/m1/s1
InChIKeyLEHZNMBGANESJD-ZYYFHIKCSA-N
XLogP2.95
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 71210973
(E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 21031743
(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)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoic acid
CID 59234544
(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoic acid
CID 90916868
(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 21031673
(E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane
CID 142814129
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 21031782
(2S)-1-[(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylic acid
CID 90732233
(E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 154472829
N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 91346368

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid (CID 91286819) is (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid is CC(=C[C@@H](NC(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(C)C)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is LEHZNMBGANESJD-ZYYFHIKCSA-N. The full InChI is InChI=1S/C23H41N3O4/c1-14(2)17(13-16(5)22(29)30)24-21(28)19(23(6,7)8)25-20(27)18-11-9-10-12-26(18)15(3)4/h13-15,17-19H,9-12H2,1-8H3,(H,24,28)(H,25,27)(H,29,30)/t17-,18?,19-/m1/s1.
What are the key properties of (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid?
(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 423.60 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 91286819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).