(E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C22H40N4O4 — CID 146981345

IUPAC(E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CN(C)CCN1C)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H40N4O4/c1-14(2)16(12-15(3)21(29)30)26(9)20(28)18(22(4,5)6)23-19(27)17-13-24(7)10-11-25(17)8/h12,14,16-18H,10-11,13H2,1-9H3,(H,23,27)(H,29,30)/b15-12+/t16-,17?,18?/m1/s1
InChIKeyAOJDLAVEQWVWQI-CQLNCUBCSA-N
MW424.59 g/mol
LogP1.28
Rot. Bonds7

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

(E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 146981345) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is (E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID146981345
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name(E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CN(C)CCN1C)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H40N4O4/c1-14(2)16(12-15(3)21(29)30)26(9)20(28)18(22(4,5)6)23-19(27)17-13-24(7)10-11-25(17)8/h12,14,16-18H,10-11,13H2,1-9H3,(H,23,27)(H,29,30)/b15-12+/t16-,17?,18?/m1/s1
InChIKeyAOJDLAVEQWVWQI-CQLNCUBCSA-N
XLogP1.28
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650436
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
(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
(4S)-4-[[(2S)-2-[[(2S,6R)-1,6-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91082475
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R,4S)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 59234462
(E)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 66595903
(4S)-4-[[(2S)-2-[[(2R)-1,3-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90752641
(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-[[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
(E,4S)-4-[[(2S)-2-[[(5S)-5-ethyl-1-propan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650570
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650328

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 146981345) is (E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CN(C)CCN1C)C(C)(C)C)C(=O)O.
What is the InChIKey of (E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is AOJDLAVEQWVWQI-CQLNCUBCSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-14(2)16(12-15(3)21(29)30)26(9)20(28)18(22(4,5)6)23-19(27)17-13-24(7)10-11-25(17)8/h12,14,16-18H,10-11,13H2,1-9H3,(H,23,27)(H,29,30)/b15-12+/t16-,17?,18?/m1/s1.
What are the key properties of (E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 424.59 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[2-[(1,4-dimethylpiperazine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 146981345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).