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

C25H45N3O4 — CID 90916868

IUPAC(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCN(C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)[C@H](C=C(C)C(=O)O)C(C)C
InChIInChI=1S/C25H45N3O4/c1-10-27(20(16(2)3)15-18(6)24(31)32)23(30)21(25(7,8)9)26-22(29)19-13-11-12-14-28(19)17(4)5/h15-17,19-21H,10-14H2,1-9H3,(H,26,29)(H,31,32)/t19?,20-,21-/m1/s1
InChIKeySJTVJRAICMXCSA-RWLBOTFQSA-N
MW451.65 g/mol
LogP3.68
Rot. Bonds9

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

(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90916868) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-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]-ethylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID90916868
Molecular FormulaC25H45N3O4
Molecular Weight451.65 g/mol
Exact Mass451.34
IUPAC Name(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCN(C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)[C@H](C=C(C)C(=O)O)C(C)C
InChIInChI=1S/C25H45N3O4/c1-10-27(20(16(2)3)15-18(6)24(31)32)23(30)21(25(7,8)9)26-22(29)19-13-11-12-14-28(19)17(4)5/h15-17,19-21H,10-14H2,1-9H3,(H,26,29)(H,31,32)/t19?,20-,21-/m1/s1
InChIKeySJTVJRAICMXCSA-RWLBOTFQSA-N
XLogP3.68
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.65
LogP ≤ 53.68
H-Bond Donors ≤ 52
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)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoic acid
CID 59234544
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate
CID 90958135
(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)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane
CID 142814129
(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)-6-[(2S)-2-[[(2R)-butan-2-yl]carbamoyl]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 91139502
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234472
ethyl (E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234418
(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
(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 91286819
(E,4S)-4-[[2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 147415027

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-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]-ethylamino]-2,5-dimethylhex-2-enoic acid (CID 90916868) is (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-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]-ethylamino]-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]-ethylamino]-2,5-dimethylhex-2-enoic acid is CCN(C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C)[C@H](C=C(C)C(=O)O)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is SJTVJRAICMXCSA-RWLBOTFQSA-N. The full InChI is InChI=1S/C25H45N3O4/c1-10-27(20(16(2)3)15-18(6)24(31)32)23(30)21(25(7,8)9)26-22(29)19-13-11-12-14-28(19)17(4)5/h15-17,19-21H,10-14H2,1-9H3,(H,26,29)(H,31,32)/t19?,20-,21-/m1/s1.
What are the key properties of (4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoic acid?
(4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 451.65 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 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]-ethylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90916868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).