(4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C37H45N3O7 — CID 176768941

About (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 176768941) has the molecular formula C37H45N3O7 and a molecular weight of 643.78 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 176768941
• Molecular Formula: C37H45N3O7
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.33
• IUPAC Name: (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: Cc1ccc(COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C37H45N3O7/c1-24-17-19-26(20-18-24)22-45-34(42)32(16-10-11-21-38-35(43)47-37(3,4)5)40-33(41)25(2)39-36(44)46-23-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h6-9,12-15,17-20,25,31-32H,10-11,16,21-23H2,1-5H3,(H,38,43)(H,39,44)(H,40,41)/t25-,32+/m1/s1
• InChIKey: CWQVOUTXDVSPBN-GOXGLGGOSA-N
• XLogP: 6.15
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 176768941) is (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is Cc1ccc(COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is CWQVOUTXDVSPBN-GOXGLGGOSA-N. The full InChI is InChI=1S/C37H45N3O7/c1-24-17-19-26(20-18-24)22-45-34(42)32(16-10-11-21-38-35(43)47-37(3,4)5)40-33(41)25(2)39-36(44)46-23-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h6-9,12-15,17-20,25,31-32H,10-11,16,21-23H2,1-5H3,(H,38,43)(H,39,44)(H,40,41)/t25-,32+/m1/s1.

What are the key properties of (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

(4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 643.78 g/mol, XLogP of 6.15, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 176768941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).