methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate

C38H44N4O7 — CID 69230873

About methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 69230873) has the molecular formula C38H44N4O7 and a molecular weight of 668.79 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 69230873
• Molecular Formula: C38H44N4O7
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.32
• IUPAC Name: methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H44N4O7/c1-38(2,3)49-36(45)39-20-12-11-19-32(34(43)41-33(35(44)47-4)21-24-22-40-31-18-10-9-13-25(24)31)42-37(46)48-23-30-28-16-7-5-14-26(28)27-15-6-8-17-29(27)30/h5-10,13-18,22,30,32-33,40H,11-12,19-21,23H2,1-4H3,(H,39,45)(H,41,43)(H,42,46)/t32-,33-/m0/s1
• InChIKey: NNMXQNHSSIRGQJ-LQJZCPKCSA-N
• XLogP: 5.97
• TPSA: 147.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
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 methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 69230873) is methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is NNMXQNHSSIRGQJ-LQJZCPKCSA-N. The full InChI is InChI=1S/C38H44N4O7/c1-38(2,3)49-36(45)39-20-12-11-19-32(34(43)41-33(35(44)47-4)21-24-22-40-31-18-10-9-13-25(24)31)42-37(46)48-23-30-28-16-7-5-14-26(28)27-15-6-8-17-29(27)30/h5-10,13-18,22,30,32-33,40H,11-12,19-21,23H2,1-4H3,(H,39,45)(H,41,43)(H,42,46)/t32-,33-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate?

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 668.79 g/mol, XLogP of 5.97, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 69230873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).