methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate

C40H49N3O8 — CID 143260006

About methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate

methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate (PubChem CID 143260006) has the molecular formula C40H49N3O8 and a molecular weight of 699.85 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate
• PubChem CID: 143260006
• Molecular Formula: C40H49N3O8
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.35
• IUPAC Name: methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate
• SMILES: C=CCOc1ccc(CC(NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3cccc(C)c32)C(=O)OC)cc1
• InChI: InChI=1S/C40H49N3O8/c1-7-23-49-28-20-18-27(19-21-28)24-34(37(45)48-6)42-36(44)33(17-10-11-22-41-38(46)51-40(3,4)5)43-39(47)50-25-32-30-15-9-8-14-29(30)31-16-12-13-26(2)35(31)32/h7-9,12-16,18-21,32-34H,1,10-11,17,22-25H2,2-6H3,(H,41,46)(H,42,44)(H,43,47)/t32?,33-,34?/m1/s1
• InChIKey: DJGFSNLXWQCZPV-QVGGVDQBSA-N
• XLogP: 6.36
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate?

The IUPAC name of methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate (CID 143260006) is methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate.

What is the SMILES notation for methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate?

The canonical SMILES for methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate is C=CCOc1ccc(CC(NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3cccc(C)c32)C(=O)OC)cc1.

What is the InChIKey of methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate?

The InChIKey is DJGFSNLXWQCZPV-QVGGVDQBSA-N. The full InChI is InChI=1S/C40H49N3O8/c1-7-23-49-28-20-18-27(19-21-28)24-34(37(45)48-6)42-36(44)33(17-10-11-22-41-38(46)51-40(3,4)5)43-39(47)50-25-32-30-15-9-8-14-29(30)31-16-12-13-26(2)35(31)32/h7-9,12-16,18-21,32-34H,1,10-11,17,22-25H2,2-6H3,(H,41,46)(H,42,44)(H,43,47)/t32?,33-,34?/m1/s1.

What are the key properties of methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate?

methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate has a molecular weight of 699.85 g/mol, XLogP of 6.36, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate is sourced from PubChem (CID 143260006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).