2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C41H52N4O8 — CID 175503031

About 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 175503031) has the molecular formula C41H52N4O8 and a molecular weight of 728.89 g/mol. Its IUPAC name is 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 175503031
• Molecular Formula: C41H52N4O8
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.38
• IUPAC Name: 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C41H52N4O8/c1-26(2)23-35(38(48)49)44-37(47)34(24-27-15-7-6-8-16-27)43-36(46)33(45-40(51)53-41(3,4)5)21-13-14-22-42-39(50)52-25-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32/h6-12,15-20,26,32-35H,13-14,21-25H2,1-5H3,(H,42,50)(H,43,46)(H,44,47)(H,45,51)(H,48,49)
• InChIKey: XXEMCYUTQSMZMI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 175503031) is 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is XXEMCYUTQSMZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O8/c1-26(2)23-35(38(48)49)44-37(47)34(24-27-15-7-6-8-16-27)43-36(46)33(45-40(51)53-41(3,4)5)21-13-14-22-42-39(50)52-25-32-30-19-11-9-17-28(30)29-18-10-12-20-31(29)32/h6-12,15-20,26,32-35H,13-14,21-25H2,1-5H3,(H,42,50)(H,43,46)(H,44,47)(H,45,51)(H,48,49).

What are the key properties of 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 728.89 g/mol, XLogP of 5.93, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175503031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).