methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate

C41H43N3O9 — CID 134842843

About methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate (PubChem CID 134842843) has the molecular formula C41H43N3O9 and a molecular weight of 721.81 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate
• PubChem CID: 134842843
• Molecular Formula: C41H43N3O9
• Molecular Weight: 721.81 g/mol
• Exact Mass: 721.30
• IUPAC Name: methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate
• SMILES: C#CCOc1ccc2cc(C(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N[C@@H](CC(C)C)C(=O)OC)c(=O)oc2c1
• InChI: InChI=1S/C41H43N3O9/c1-5-20-51-27-18-17-26-22-32(39(47)53-36(26)23-27)37(45)42-19-11-10-16-34(38(46)43-35(21-25(2)3)40(48)50-4)44-41(49)52-24-33-30-14-8-6-12-28(30)29-13-7-9-15-31(29)33/h1,6-9,12-15,17-18,22-23,25,33-35H,10-11,16,19-21,24H2,2-4H3,(H,42,45)(H,43,46)(H,44,49)/t34-,35-/m0/s1
• InChIKey: JNBJYLVGDCATMA-PXLJZGITSA-N
• XLogP: 5.32
• TPSA: 162.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.81
LogP ≤ 5	5.32
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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate (CID 134842843) is methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate is C#CCOc1ccc2cc(C(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N[C@@H](CC(C)C)C(=O)OC)c(=O)oc2c1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate?

The InChIKey is JNBJYLVGDCATMA-PXLJZGITSA-N. The full InChI is InChI=1S/C41H43N3O9/c1-5-20-51-27-18-17-26-22-32(39(47)53-36(26)23-27)37(45)42-19-11-10-16-34(38(46)43-35(21-25(2)3)40(48)50-4)44-41(49)52-24-33-30-14-8-6-12-28(30)29-13-7-9-15-31(29)33/h1,6-9,12-15,17-18,22-23,25,33-35H,10-11,16,19-21,24H2,2-4H3,(H,42,45)(H,43,46)(H,44,49)/t34-,35-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate has a molecular weight of 721.81 g/mol, XLogP of 5.32, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-oxo-7-prop-2-ynoxychromene-3-carbonyl)amino]hexanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 134842843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).