(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C21H37N3O4 — CID 58650436

IUPAC(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCN1C)C(C)(C)C)C(=O)O
InChIInChI=1S/C21H37N3O4/c1-13(2)16(12-14(3)20(27)28)24(8)19(26)17(21(4,5)6)22-18(25)15-10-9-11-23(15)7/h12-13,15-17H,9-11H2,1-8H3,(H,22,25)(H,27,28)/b14-12+/t15?,16-,17-/m1/s1
InChIKeyDJXVXKAWADTQHQ-ZABHAKPOSA-N
MW395.54 g/mol
LogP2.13
Rot. Bonds7

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

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 58650436) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID58650436
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCN1C)C(C)(C)C)C(=O)O
InChIInChI=1S/C21H37N3O4/c1-13(2)16(12-14(3)20(27)28)24(8)19(26)17(21(4,5)6)22-18(25)15-10-9-11-23(15)7/h12-13,15-17H,9-11H2,1-8H3,(H,22,25)(H,27,28)/b14-12+/t15?,16-,17-/m1/s1
InChIKeyDJXVXKAWADTQHQ-ZABHAKPOSA-N
XLogP2.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.13
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

benzene;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158852253
N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 91501411
N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 89147212
(E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 146981345
(4S)-4-[[(2S)-2-[[(2S,6R)-1,6-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91082475
(4S)-4-[[(2S)-3,3-dimethyl-2-[(3-methyl-1,3-thiazinane-4-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91217109
(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
(4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90752641
(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 90956139
(E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 142813371
(4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90899725

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 58650436) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCN1C)C(C)(C)C)C(=O)O.
What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is DJXVXKAWADTQHQ-ZABHAKPOSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-13(2)16(12-14(3)20(27)28)24(8)19(26)17(21(4,5)6)22-18(25)15-10-9-11-23(15)7/h12-13,15-17H,9-11H2,1-8H3,(H,22,25)(H,27,28)/b14-12+/t15?,16-,17-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 395.54 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 58650436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).