2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid

C41H52N6O11 — CID 59616497

About 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid (PubChem CID 59616497) has the molecular formula C41H52N6O11 and a molecular weight of 804.90 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
• PubChem CID: 59616497
• Molecular Formula: C41H52N6O11
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.37
• IUPAC Name: 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1cncn1C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O
• InChI: InChI=1S/C41H52N6O11/c1-39(2,3)57-33(50)18-17-30(34(51)43-21-32(48)49)44-36(53)41(7,8)46-35(52)31(19-24-20-42-23-47(24)38(55)58-40(4,5)6)45-37(54)56-22-29-27-15-11-9-13-25(27)26-14-10-12-16-28(26)29/h9-16,20,23,29-31H,17-19,21-22H2,1-8H3,(H,43,51)(H,44,53)(H,45,54)(H,46,52)(H,48,49)/t30-,31-/m0/s1
• InChIKey: UAURGTNPVSPKQC-CONSDPRKSA-N
• XLogP: 3.82
• TPSA: 233.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.90
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid (CID 59616497) is 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1cncn1C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid?

The InChIKey is UAURGTNPVSPKQC-CONSDPRKSA-N. The full InChI is InChI=1S/C41H52N6O11/c1-39(2,3)57-33(50)18-17-30(34(51)43-21-32(48)49)44-36(53)41(7,8)46-35(52)31(19-24-20-42-23-47(24)38(55)58-40(4,5)6)45-37(54)56-22-29-27-15-11-9-13-25(27)26-14-10-12-16-28(26)29/h9-16,20,23,29-31H,17-19,21-22H2,1-8H3,(H,43,51)(H,44,53)(H,45,54)(H,46,52)(H,48,49)/t30-,31-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid?

2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid has a molecular weight of 804.90 g/mol, XLogP of 3.82, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]amino]-2-methylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 59616497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).