(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C41H52N6O8 — CID 71561399

About (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 71561399) has the molecular formula C41H52N6O8 and a molecular weight of 756.90 g/mol. Its IUPAC name is (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 71561399
• Molecular Formula: C41H52N6O8
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.38
• IUPAC Name: (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• SMILES: CC(C)(C)OC(=O)Cn1ccnc1CN(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)Cc1nccn1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H52N6O8/c1-40(2,3)54-36(48)25-46-21-18-42-34(46)23-45(24-35-43-19-22-47(35)26-37(49)55-41(4,5)6)20-12-11-17-33(38(50)51)44-39(52)53-27-32-30-15-9-7-13-28(30)29-14-8-10-16-31(29)32/h7-10,13-16,18-19,21-22,32-33H,11-12,17,20,23-27H2,1-6H3,(H,44,52)(H,50,51)/t33-/m0/s1
• InChIKey: MMUPNRPQMNBDLI-XIFFEERXSA-N
• XLogP: 5.93
• TPSA: 167.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.90
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 71561399) is (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

What is the SMILES notation for (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The canonical SMILES for (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is CC(C)(C)OC(=O)Cn1ccnc1CN(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)Cc1nccn1CC(=O)OC(C)(C)C.

What is the InChIKey of (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The InChIKey is MMUPNRPQMNBDLI-XIFFEERXSA-N. The full InChI is InChI=1S/C41H52N6O8/c1-40(2,3)54-36(48)25-46-21-18-42-34(46)23-45(24-35-43-19-22-47(35)26-37(49)55-41(4,5)6)20-12-11-17-33(38(50)51)44-39(52)53-27-32-30-15-9-7-13-28(30)29-14-8-10-16-31(29)32/h7-10,13-16,18-19,21-22,32-33H,11-12,17,20,23-27H2,1-6H3,(H,44,52)(H,50,51)/t33-/m0/s1.

What are the key properties of (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

(2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 756.90 g/mol, XLogP of 5.93, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 71561399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).