(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 10390392) has the molecular formula C25H41N3O4S and a molecular weight of 479.69 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	10390392
Molecular Formula	C25H41N3O4S
Molecular Weight	479.69 g/mol
Exact Mass	479.28
IUPAC Name	(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccsc1
InChI	InChI=1S/C25H41N3O4S/c1-15(2)18(13-16(3)23(31)32)28(10)22(30)20(24(4,5)6)27-21(29)19(26-9)25(7,8)17-11-12-33-14-17/h11-15,18-20,26H,1-10H3,(H,27,29)(H,31,32)/b16-13+/t18-,19+,20-/m1/s1
InChIKey	WILBCRIREFXTMB-LNNSKINVSA-N
XLogP	3.66
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 10390392) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccsc1.

What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is WILBCRIREFXTMB-LNNSKINVSA-N. The full InChI is InChI=1S/C25H41N3O4S/c1-15(2)18(13-16(3)23(31)32)28(10)22(30)20(24(4,5)6)27-21(29)19(26-9)25(7,8)17-11-12-33-14-17/h11-15,18-20,26H,1-10H3,(H,27,29)(H,31,32)/b16-13+/t18-,19+,20-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 479.69 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10390392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).