(E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C31H58N4O5 — CID 58650536

IUPAC(E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCNC(CC)(CC)C(=O)N(CC)C(CC)(CC)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/C31H58N4O5/c1-14-30(15-2,32-18-5)28(40)35(19-6)31(16-3,17-4)27(39)33-24(29(10,11)12)25(36)34(13)23(21(7)8)20-22(9)26(37)38/h20-21,23-24,32H,14-19H2,1-13H3,(H,33,39)(H,37,38)/b22-20+/t23-,24-/m1/s1
InChIKeyQJGLQUQELOCCJL-APRKTMJDSA-N
MW566.83 g/mol
LogP4.61
Rot. Bonds16

About (E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 58650536) has the molecular formula C31H58N4O5 and a molecular weight of 566.83 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID58650536
Molecular FormulaC31H58N4O5
Molecular Weight566.83 g/mol
Exact Mass566.44
IUPAC Name(E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCNC(CC)(CC)C(=O)N(CC)C(CC)(CC)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/C31H58N4O5/c1-14-30(15-2,32-18-5)28(40)35(19-6)31(16-3,17-4)27(39)33-24(29(10,11)12)25(36)34(13)23(21(7)8)20-22(9)26(37)38/h20-21,23-24,32H,14-19H2,1-13H3,(H,33,39)(H,37,38)/b22-20+/t23-,24-/m1/s1
InChIKeyQJGLQUQELOCCJL-APRKTMJDSA-N
XLogP4.61
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.83
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 58650536) is (E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCNC(CC)(CC)C(=O)N(CC)C(CC)(CC)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-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is QJGLQUQELOCCJL-APRKTMJDSA-N. The full InChI is InChI=1S/C31H58N4O5/c1-14-30(15-2,32-18-5)28(40)35(19-6)31(16-3,17-4)27(39)33-24(29(10,11)12)25(36)34(13)23(21(7)8)20-22(9)26(37)38/h20-21,23-24,32H,14-19H2,1-13H3,(H,33,39)(H,37,38)/b22-20+/t23-,24-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 566.83 g/mol, XLogP of 4.61, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[2-ethyl-2-[ethyl-[2-ethyl-2-(ethylamino)butanoyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 58650536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).