(2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid

C41H65N7O8 — CID 155042886

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

(2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid (PubChem CID 155042886) has the molecular formula C41H65N7O8 and a molecular weight of 784.01 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
• PubChem CID: 155042886
• Molecular Formula: C41H65N7O8
• Molecular Weight: 784.01 g/mol
• Exact Mass: 783.49
• IUPAC Name: (2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
• InChI: InChI=1S/C41H65N7O8/c1-24(2)31(22-25(3)35(50)45-29(39(55)56)19-20-32(49)44-28(38(53)54)17-14-15-21-42)48(11)37(52)34(40(4,5)6)46-36(51)33(43-9)41(7,8)27-23-47(10)30-18-13-12-16-26(27)30/h12-13,16,18,22-24,28-29,31,33-34,43H,14-15,17,19-21,42H2,1-11H3,(H,44,49)(H,45,50)(H,46,51)(H,53,54)(H,55,56)/b25-22+/t28-,29-,31-,33-,34-/m1/s1
• InChIKey: CRNRRHATYOEIMB-NKSVDLNJSA-N
• XLogP: 3.05
• TPSA: 225.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.01
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid (CID 155042886) is (2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid.

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

The canonical SMILES for (2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.

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

The InChIKey is CRNRRHATYOEIMB-NKSVDLNJSA-N. The full InChI is InChI=1S/C41H65N7O8/c1-24(2)31(22-25(3)35(50)45-29(39(55)56)19-20-32(49)44-28(38(53)54)17-14-15-21-42)48(11)37(52)34(40(4,5)6)46-36(51)33(43-9)41(7,8)27-23-47(10)30-18-13-12-16-26(27)30/h12-13,16,18,22-24,28-29,31,33-34,43H,14-15,17,19-21,42H2,1-11H3,(H,44,49)(H,45,50)(H,46,51)(H,53,54)(H,55,56)/b25-22+/t28-,29-,31-,33-,34-/m1/s1.

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

(2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid has a molecular weight of 784.01 g/mol, XLogP of 3.05, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 155042886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).