(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C49H67N7O11S — CID 99650647

About (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 99650647) has the molecular formula C49H67N7O11S and a molecular weight of 962.18 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 99650647
• Molecular Formula: C49H67N7O11S
• Molecular Weight: 962.18 g/mol
• Exact Mass: 961.46
• IUPAC Name: (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](COC(C)(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1C
• InChI: InChI=1S/C49H67N7O11S/c1-28(2)24-38(46(60)61)52-44(58)40-21-15-23-56(40)45(59)39(27-67-49(6,7)8)53-43(57)37(54-48(62)66-26-36-34-18-12-10-16-32(34)33-17-11-13-19-35(33)36)20-14-22-51-47(50)55-68(63,64)42-29(3)25-41(65-9)30(4)31(42)5/h10-13,16-19,25,28,36-40H,14-15,20-24,26-27H2,1-9H3,(H,52,58)(H,53,57)(H,54,62)(H,60,61)(H3,50,51,55)/t37-,38-,39-,40+/m0/s1
• InChIKey: QWNAQCVOZRZECA-IJERZTCISA-N
• XLogP: 4.81
• TPSA: 257.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.18
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 99650647) is (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](COC(C)(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1C.

What is the InChIKey of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is QWNAQCVOZRZECA-IJERZTCISA-N. The full InChI is InChI=1S/C49H67N7O11S/c1-28(2)24-38(46(60)61)52-44(58)40-21-15-23-56(40)45(59)39(27-67-49(6,7)8)53-43(57)37(54-48(62)66-26-36-34-18-12-10-16-32(34)33-17-11-13-19-35(33)36)20-14-22-51-47(50)55-68(63,64)42-29(3)25-41(65-9)30(4)31(42)5/h10-13,16-19,25,28,36-40H,14-15,20-24,26-27H2,1-9H3,(H,52,58)(H,53,57)(H,54,62)(H,60,61)(H3,50,51,55)/t37-,38-,39-,40+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 962.18 g/mol, XLogP of 4.81, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 99650647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).