(2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

C42H54N6O9S — CID 10101947

About (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

(2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 10101947) has the molecular formula C42H54N6O9S and a molecular weight of 818.99 g/mol. Its IUPAC name is (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 10101947
• Molecular Formula: C42H54N6O9S
• Molecular Weight: 818.99 g/mol
• Exact Mass: 818.37
• IUPAC Name: (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• SMILES: COc1c(C)c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1C
• InChI: InChI=1S/C42H54N6O9S/c1-23-25(3)36(26(4)24(2)35(23)56-8)58(54,55)47-40(43)44-21-13-19-31(39(51)52)45-37(49)32-20-14-22-48(32)38(50)34(46-41(53)57-42(5,6)7)33-29-17-11-9-15-27(29)28-16-10-12-18-30(28)33/h9-12,15-18,31-34H,13-14,19-22H2,1-8H3,(H,45,49)(H,46,53)(H,51,52)(H3,43,44,47)/t31-,32-,34?/m0/s1
• InChIKey: WIDKKXWBVWMQJP-QKZQDKRESA-N
• XLogP: 4.57
• TPSA: 218.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	818.99
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 10101947) is (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is COc1c(C)c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1C.

What is the InChIKey of (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The InChIKey is WIDKKXWBVWMQJP-QKZQDKRESA-N. The full InChI is InChI=1S/C42H54N6O9S/c1-23-25(3)36(26(4)24(2)35(23)56-8)58(54,55)47-40(43)44-21-13-19-31(39(51)52)45-37(49)32-20-14-22-48(32)38(50)34(46-41(53)57-42(5,6)7)33-29-17-11-9-15-27(29)28-16-10-12-18-30(28)33/h9-12,15-18,31-34H,13-14,19-22H2,1-8H3,(H,45,49)(H,46,53)(H,51,52)(H3,43,44,47)/t31-,32-,34?/m0/s1.

What are the key properties of (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

(2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 818.99 g/mol, XLogP of 4.57, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 10101947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).