(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C26H49N3O4 — CID 10027606

IUPAC(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCCCCC(C)(C)[C@H](NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChIInChI=1S/C26H49N3O4/c1-12-13-14-15-26(8,9)20(27-10)22(30)28-21(25(5,6)7)23(31)29(11)19(17(2)3)16-18(4)24(32)33/h16-17,19-21,27H,12-15H2,1-11H3,(H,28,30)(H,32,33)/b18-16+/t19-,20-,21-/m1/s1
InChIKeyBTDQBTGSEHAOHZ-KDBUHVHTSA-N
MW467.70 g/mol
LogP4.23
Rot. Bonds13

About (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 10027606) has the molecular formula C26H49N3O4 and a molecular weight of 467.70 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID10027606
Molecular FormulaC26H49N3O4
Molecular Weight467.70 g/mol
Exact Mass467.37
IUPAC Name(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCCCCC(C)(C)[C@H](NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChIInChI=1S/C26H49N3O4/c1-12-13-14-15-26(8,9)20(27-10)22(30)28-21(25(5,6)7)23(31)29(11)19(17(2)3)16-18(4)24(32)33/h16-17,19-21,27H,12-15H2,1-11H3,(H,28,30)(H,32,33)/b18-16+/t19-,20-,21-/m1/s1
InChIKeyBTDQBTGSEHAOHZ-KDBUHVHTSA-N
XLogP4.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 10027606) is (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCCCCC(C)(C)[C@H](NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is BTDQBTGSEHAOHZ-KDBUHVHTSA-N. The full InChI is InChI=1S/C26H49N3O4/c1-12-13-14-15-26(8,9)20(27-10)22(30)28-21(25(5,6)7)23(31)29(11)19(17(2)3)16-18(4)24(32)33/h16-17,19-21,27H,12-15H2,1-11H3,(H,28,30)(H,32,33)/b18-16+/t19-,20-,21-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 467.70 g/mol, XLogP of 4.23, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10027606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).