(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide

C30H43N3O6S2 — CID 87165861

About (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide

(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide (PubChem CID 87165861) has the molecular formula C30H43N3O6S2 and a molecular weight of 605.82 g/mol. Its IUPAC name is (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
• PubChem CID: 87165861
• Molecular Formula: C30H43N3O6S2
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.26
• IUPAC Name: (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
• SMILES: CCCCC(=O)N(CCNC(=O)[C@@H](CS)CC(C)C)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1
• InChI: InChI=1S/C30H43N3O6S2/c1-5-6-11-28(35)33(17-16-31-30(37)25(20-40)18-21(2)3)19-23-12-14-24(15-13-23)26-9-7-8-10-27(26)41(38,39)32-29(36)22(4)34/h7-10,12-15,21-22,25,34,40H,5-6,11,16-20H2,1-4H3,(H,31,37)(H,32,36)/t22-,25+/m0/s1
• InChIKey: QIQIDACCRCJTRR-WIOPSUGQSA-N
• XLogP: 3.77
• TPSA: 132.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide?

The IUPAC name of (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide (CID 87165861) is (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide.

What is the SMILES notation for (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide?

The canonical SMILES for (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide is CCCCC(=O)N(CCNC(=O)[C@@H](CS)CC(C)C)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1.

What is the InChIKey of (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide?

The InChIKey is QIQIDACCRCJTRR-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H43N3O6S2/c1-5-6-11-28(35)33(17-16-31-30(37)25(20-40)18-21(2)3)19-23-12-14-24(15-13-23)26-9-7-8-10-27(26)41(38,39)32-29(36)22(4)34/h7-10,12-15,21-22,25,34,40H,5-6,11,16-20H2,1-4H3,(H,31,37)(H,32,36)/t22-,25+/m0/s1.

What are the key properties of (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide?

(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide has a molecular weight of 605.82 g/mol, XLogP of 3.77, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide is sourced from PubChem (CID 87165861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).