(2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid

C26H34N4O7 — CID 40806671

About (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid

(2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid (PubChem CID 40806671) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid
• PubChem CID: 40806671
• Molecular Formula: C26H34N4O7
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.24
• IUPAC Name: (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC[C@@H](N)C(=O)O)c(=O)cc1[C@@H](N(C)N=O)CC2
• InChI: InChI=1S/C26H34N4O7/c1-30(29-34)20-11-8-15-13-22(35-2)24(36-3)25(37-4)23(15)16-9-10-19(21(31)14-17(16)20)28-12-6-5-7-18(27)26(32)33/h9-10,13-14,18,20H,5-8,11-12,27H2,1-4H3,(H,28,31)(H,32,33)/t18-,20+/m1/s1
• InChIKey: YQWRAPKMQMAMIT-QUCCMNQESA-N
• XLogP: 3.33
• TPSA: 152.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid?

The IUPAC name of (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid (CID 40806671) is (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid.

What is the SMILES notation for (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid?

The canonical SMILES for (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC[C@@H](N)C(=O)O)c(=O)cc1[C@@H](N(C)N=O)CC2.

What is the InChIKey of (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid?

The InChIKey is YQWRAPKMQMAMIT-QUCCMNQESA-N. The full InChI is InChI=1S/C26H34N4O7/c1-30(29-34)20-11-8-15-13-22(35-2)24(36-3)25(37-4)23(15)16-9-10-19(21(31)14-17(16)20)28-12-6-5-7-18(27)26(32)33/h9-10,13-14,18,20H,5-8,11-12,27H2,1-4H3,(H,28,31)(H,32,33)/t18-,20+/m1/s1.

What are the key properties of (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid?

(2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid has a molecular weight of 514.58 g/mol, XLogP of 3.33, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-6-[[(7S)-1,2,3-trimethoxy-7-[methyl(nitroso)amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]hexanoic acid is sourced from PubChem (CID 40806671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).