(E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C24H43N3O4 — CID 46889725

IUPAC(E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)NC1CCCCC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C24H43N3O4/c1-15(2)19(14-16(3)23(30)31)27(8)22(29)20(24(5,6)7)26-21(28)17(4)25-18-12-10-9-11-13-18/h14-15,17-20,25H,9-13H2,1-8H3,(H,26,28)(H,30,31)/b16-14+/t17?,19-,20-/m1/s1
InChIKeyJZYDUWOBEJAQEF-GMSJIDIYSA-N
MW437.63 g/mol
LogP3.34
Rot. Bonds9

About (E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 46889725) has the molecular formula C24H43N3O4 and a molecular weight of 437.63 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID46889725
Molecular FormulaC24H43N3O4
Molecular Weight437.63 g/mol
Exact Mass437.33
IUPAC Name(E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)NC1CCCCC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C24H43N3O4/c1-15(2)19(14-16(3)23(30)31)27(8)22(29)20(24(5,6)7)26-21(28)17(4)25-18-12-10-9-11-13-18/h14-15,17-20,25H,9-13H2,1-8H3,(H,26,28)(H,30,31)/b16-14+/t17?,19-,20-/m1/s1
InChIKeyJZYDUWOBEJAQEF-GMSJIDIYSA-N
XLogP3.34
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 46889725) is (E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)NC1CCCCC1)C(C)(C)C)C(=O)O.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is JZYDUWOBEJAQEF-GMSJIDIYSA-N. The full InChI is InChI=1S/C24H43N3O4/c1-15(2)19(14-16(3)23(30)31)27(8)22(29)20(24(5,6)7)26-21(28)17(4)25-18-12-10-9-11-13-18/h14-15,17-20,25H,9-13H2,1-8H3,(H,26,28)(H,30,31)/b16-14+/t17?,19-,20-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 437.63 g/mol, XLogP of 3.34, 9 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-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 46889725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).