(4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid

C31H49N4O4+ — CID 90869660

About (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90869660) has the molecular formula C31H49N4O4+ and a molecular weight of 541.76 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 90869660
• Molecular Formula: C31H49N4O4+
• Molecular Weight: 541.76 g/mol
• Exact Mass: 541.37
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
• SMILES: CC[N+]1(C)C=C(C(C)(C)[C@H](NC)C(=O)N[C@H](C(=O)N[C@H](C=C(C)C(=O)O)C(C)C)C(C)(C)C)c2ccccc21
• InChI: InChI=1S/C31H48N4O4/c1-12-35(11)18-22(21-15-13-14-16-24(21)35)31(8,9)26(32-10)28(37)34-25(30(5,6)7)27(36)33-23(19(2)3)17-20(4)29(38)39/h13-19,23,25-26,32H,12H2,1-11H3,(H2-,33,34,36,37,38,39)/p+1/t23-,25-,26-,35?/m1/s1
• InChIKey: DTYZKMDMBDNYNS-CRSNVKMPSA-O
• XLogP: 4.31
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.76
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid (CID 90869660) is (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid is CC[N+]1(C)C=C(C(C)(C)[C@H](NC)C(=O)N[C@H](C(=O)N[C@H](C=C(C)C(=O)O)C(C)C)C(C)(C)C)c2ccccc21.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is DTYZKMDMBDNYNS-CRSNVKMPSA-O. The full InChI is InChI=1S/C31H48N4O4/c1-12-35(11)18-22(21-15-13-14-16-24(21)35)31(8,9)26(32-10)28(37)34-25(30(5,6)7)27(36)33-23(19(2)3)17-20(4)29(38)39/h13-19,23,25-26,32H,12H2,1-11H3,(H2-,33,34,36,37,38,39)/p+1/t23-,25-,26-,35?/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid?

(4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 541.76 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90869660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).