(3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane

C49H56F2N6O9S — CID 163705450

About (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane

(3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane (PubChem CID 163705450) has the molecular formula C49H56F2N6O9S and a molecular weight of 943.08 g/mol. Its IUPAC name is (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane
• PubChem CID: 163705450
• Molecular Formula: C49H56F2N6O9S
• Molecular Weight: 943.08 g/mol
• Exact Mass: 942.38
• IUPAC Name: (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane
• SMILES: O=C1CCC(N2C(=O)c3ccc(NC(=O)CCCCCCCCCCCCCCC(=O)c4cc5cc(N6CC[C@](O)(C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)cc3C2=O)C(=O)N1.S
• InChI: InChI=1S/C49H54F2N6O9.H2S/c50-32-23-30(24-33(51)27-32)29-52-47(64)49(66)21-22-56(48(49)65)35-16-18-38-31(25-35)26-39(54-38)41(58)13-11-9-7-5-3-1-2-4-6-8-10-12-14-42(59)53-34-15-17-36-37(28-34)46(63)57(45(36)62)40-19-20-43(60)55-44(40)61;/h15-18,23-28,40,54,66H,1-14,19-22,29H2,(H,52,64)(H,53,59)(H,55,60,61);1H2/t40?,49-;/m0./s1
• InChIKey: KERACQANVCFKGF-ZEPFVUGDSA-N
• XLogP: 7.03
• TPSA: 215.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.08
LogP ≤ 5	7.03
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane?

The IUPAC name of (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane (CID 163705450) is (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane.

What is the SMILES notation for (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane?

The canonical SMILES for (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane is O=C1CCC(N2C(=O)c3ccc(NC(=O)CCCCCCCCCCCCCCC(=O)c4cc5cc(N6CC[C@](O)(C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)cc3C2=O)C(=O)N1.S.

What is the InChIKey of (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane?

The InChIKey is KERACQANVCFKGF-ZEPFVUGDSA-N. The full InChI is InChI=1S/C49H54F2N6O9.H2S/c50-32-23-30(24-33(51)27-32)29-52-47(64)49(66)21-22-56(48(49)65)35-16-18-38-31(25-35)26-39(54-38)41(58)13-11-9-7-5-3-1-2-4-6-8-10-12-14-42(59)53-34-15-17-36-37(28-34)46(63)57(45(36)62)40-19-20-43(60)55-44(40)61;/h15-18,23-28,40,54,66H,1-14,19-22,29H2,(H,52,64)(H,53,59)(H,55,60,61);1H2/t40?,49-;/m0./s1.

What are the key properties of (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane?

(3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane has a molecular weight of 943.08 g/mol, XLogP of 7.03, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3,5-difluorophenyl)methyl]-1-[2-[16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-16-oxohexadecanoyl]-1H-indol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 163705450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).