(E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C30H47N5O4 — CID 122467536

About (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 122467536) has the molecular formula C30H47N5O4 and a molecular weight of 541.74 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 122467536
• Molecular Formula: C30H47N5O4
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.36
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-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)c1cn(C)c2cc(N)ccc12
• InChI: InChI=1S/C30H47N5O4/c1-17(2)22(14-18(3)28(38)39)35(11)27(37)25(29(4,5)6)33-26(36)24(32-9)30(7,8)21-16-34(10)23-15-19(31)12-13-20(21)23/h12-17,22,24-25,32H,31H2,1-11H3,(H,33,36)(H,38,39)/b18-14+/t22-,24+,25-/m1/s1
• InChIKey: FLICNBIRULLKBO-CZOXCUMCSA-N
• XLogP: 3.67
• TPSA: 129.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 122467536) is (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-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)c1cn(C)c2cc(N)ccc12.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is FLICNBIRULLKBO-CZOXCUMCSA-N. The full InChI is InChI=1S/C30H47N5O4/c1-17(2)22(14-18(3)28(38)39)35(11)27(37)25(29(4,5)6)33-26(36)24(32-9)30(7,8)21-16-34(10)23-15-19(31)12-13-20(21)23/h12-17,22,24-25,32H,31H2,1-11H3,(H,33,36)(H,38,39)/b18-14+/t22-,24+,25-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 541.74 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[(2R)-3-(6-amino-1-methylindol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 122467536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).