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

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

(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 155038892) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	155038892
Molecular Formula	C31H45N3O4
Molecular Weight	523.72 g/mol
Exact Mass	523.34
IUPAC Name	(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc2ccccc2c1
InChI	InChI=1S/C31H45N3O4/c1-19(2)24(17-20(3)29(37)38)34(10)28(36)26(30(4,5)6)33-27(35)25(32-9)31(7,8)23-16-15-21-13-11-12-14-22(21)18-23/h11-19,24-26,32H,1-10H3,(H,33,35)(H,37,38)/b20-17+/t24-,25-,26?/m1/s1
InChIKey	ZOXBSPFUYZFQKG-YVKGGRJNSA-N
XLogP	4.75
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 155038892) is (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

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

The canonical SMILES for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc2ccccc2c1.

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

The InChIKey is ZOXBSPFUYZFQKG-YVKGGRJNSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-19(2)24(17-20(3)29(37)38)34(10)28(36)26(30(4,5)6)33-27(35)25(32-9)31(7,8)23-16-15-21-13-11-12-14-22(21)18-23/h11-19,24-26,32H,1-10H3,(H,33,35)(H,37,38)/b20-17+/t24-,25-,26?/m1/s1.

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

(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 523.72 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 155038892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).