N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide

C30H33N3O6S2 — CID 57287379

About N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide

N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide (PubChem CID 57287379) has the molecular formula C30H33N3O6S2 and a molecular weight of 595.74 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide
• PubChem CID: 57287379
• Molecular Formula: C30H33N3O6S2
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.18
• IUPAC Name: N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide
• SMILES: O=C1c2ccccc2C(=O)N1CCCCSC[C@@H]1CCCN1C(=O)[C@@H](CO)NS(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C30H33N3O6S2/c34-19-27(31-41(38,39)24-14-13-21-8-1-2-9-22(21)18-24)30(37)32-16-7-10-23(32)20-40-17-6-5-15-33-28(35)25-11-3-4-12-26(25)29(33)36/h1-4,8-9,11-14,18,23,27,31,34H,5-7,10,15-17,19-20H2/t23-,27+/m0/s1
• InChIKey: MQUNYYASZJVMBW-WNCULLNHSA-N
• XLogP: 3.28
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide?

The IUPAC name of N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide (CID 57287379) is N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide.

What is the SMILES notation for N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide?

The canonical SMILES for N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide is O=C1c2ccccc2C(=O)N1CCCCSC[C@@H]1CCCN1C(=O)[C@@H](CO)NS(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide?

The InChIKey is MQUNYYASZJVMBW-WNCULLNHSA-N. The full InChI is InChI=1S/C30H33N3O6S2/c34-19-27(31-41(38,39)24-14-13-21-8-1-2-9-22(21)18-24)30(37)32-16-7-10-23(32)20-40-17-6-5-15-33-28(35)25-11-3-4-12-26(25)29(33)36/h1-4,8-9,11-14,18,23,27,31,34H,5-7,10,15-17,19-20H2/t23-,27+/m0/s1.

What are the key properties of N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide?

N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide has a molecular weight of 595.74 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfanylmethyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 57287379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).