(2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C48H70N4O13 — CID 10941982

About (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 10941982) has the molecular formula C48H70N4O13 and a molecular weight of 911.10 g/mol. Its IUPAC name is (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 10941982
• Molecular Formula: C48H70N4O13
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.49
• IUPAC Name: (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• SMILES: CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)CC(C(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H70N4O13/c1-45(2,3)62-38(53)26-51(27-39(54)63-46(4,5)6)25-37(52(28-40(55)64-47(7,8)9)29-41(56)65-48(10,11)12)42(57)49-24-18-17-23-36(43(58)59)50-44(60)61-30-35-33-21-15-13-19-31(33)32-20-14-16-22-34(32)35/h13-16,19-22,35-37H,17-18,23-30H2,1-12H3,(H,49,57)(H,50,60)(H,58,59)/t36-,37?/m0/s1
• InChIKey: OXWOWXXSUDBIFH-NWDJCJOJSA-N
• XLogP: 5.60
• TPSA: 216.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.10
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 10941982) is (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

What is the SMILES notation for (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The canonical SMILES for (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)CC(C(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.

What is the InChIKey of (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The InChIKey is OXWOWXXSUDBIFH-NWDJCJOJSA-N. The full InChI is InChI=1S/C48H70N4O13/c1-45(2,3)62-38(53)26-51(27-39(54)63-46(4,5)6)25-37(52(28-40(55)64-47(7,8)9)29-41(56)65-48(10,11)12)42(57)49-24-18-17-23-36(43(58)59)50-44(60)61-30-35-33-21-15-13-19-31(33)32-20-14-16-22-34(32)35/h13-16,19-22,35-37H,17-18,23-30H2,1-12H3,(H,49,57)(H,50,60)(H,58,59)/t36-,37?/m0/s1.

What are the key properties of (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

(2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 911.10 g/mol, XLogP of 5.60, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 10941982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).