(2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid

C50H49N5O8S — CID 10795907

About (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid

(2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid (PubChem CID 10795907) has the molecular formula C50H49N5O8S and a molecular weight of 880.04 g/mol. Its IUPAC name is (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid
• PubChem CID: 10795907
• Molecular Formula: C50H49N5O8S
• Molecular Weight: 880.04 g/mol
• Exact Mass: 879.33
• IUPAC Name: (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)n2cc([C@@H](CC(=O)N3CCOC3=O)[C@H](/N=C(\c3ccccc3)c3ccccc3NC(=O)[C@@H]3CCCN3Cc3ccccc3)C(=O)O)c3ccccc32)c(C)c1
• InChI: InChI=1S/C50H49N5O8S/c1-32-27-33(2)47(34(3)28-32)64(61,62)55-31-40(37-19-11-13-22-42(37)55)39(29-44(56)54-25-26-63-50(54)60)46(49(58)59)52-45(36-17-8-5-9-18-36)38-20-10-12-21-41(38)51-48(57)43-23-14-24-53(43)30-35-15-6-4-7-16-35/h4-13,15-22,27-28,31,39,43,46H,14,23-26,29-30H2,1-3H3,(H,51,57)(H,58,59)/b52-45+/t39-,43+,46+/m1/s1
• InChIKey: VXYSJUGBJURUQP-NDOZEXFSSA-N
• XLogP: 7.85
• TPSA: 167.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.04
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid?

The IUPAC name of (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid (CID 10795907) is (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid.

What is the SMILES notation for (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid?

The canonical SMILES for (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid is Cc1cc(C)c(S(=O)(=O)n2cc([C@@H](CC(=O)N3CCOC3=O)[C@H](/N=C(\c3ccccc3)c3ccccc3NC(=O)[C@@H]3CCCN3Cc3ccccc3)C(=O)O)c3ccccc32)c(C)c1.

What is the InChIKey of (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid?

The InChIKey is VXYSJUGBJURUQP-NDOZEXFSSA-N. The full InChI is InChI=1S/C50H49N5O8S/c1-32-27-33(2)47(34(3)28-32)64(61,62)55-31-40(37-19-11-13-22-42(37)55)39(29-44(56)54-25-26-63-50(54)60)46(49(58)59)52-45(36-17-8-5-9-18-36)38-20-10-12-21-41(38)51-48(57)43-23-14-24-53(43)30-35-15-6-4-7-16-35/h4-13,15-22,27-28,31,39,43,46H,14,23-26,29-30H2,1-3H3,(H,51,57)(H,58,59)/b52-45+/t39-,43+,46+/m1/s1.

What are the key properties of (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid?

(2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid has a molecular weight of 880.04 g/mol, XLogP of 7.85, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pentanoic acid is sourced from PubChem (CID 10795907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).