(2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide

C48H51F2N3O11S — CID 147174831

About (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide

(2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide (PubChem CID 147174831) has the molecular formula C48H51F2N3O11S and a molecular weight of 916.01 g/mol. Its IUPAC name is (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide
• PubChem CID: 147174831
• Molecular Formula: C48H51F2N3O11S
• Molecular Weight: 916.01 g/mol
• Exact Mass: 915.32
• IUPAC Name: (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide
• SMILES: C[C@H](CC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O)C(=O)Nc1ccc(Sc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1
• InChI: InChI=1S/C48H51F2N3O11S/c1-25(19-36(56)26(2)51-40(59)16-18-53-41(60)13-14-42(53)61)43(62)52-28-7-11-31(12-8-28)65-30-9-5-27(6-10-30)44-63-39-22-32-33-21-35(49)34-20-29(55)15-17-45(34,3)47(33,50)37(57)23-46(32,4)48(39,64-44)38(58)24-54/h5-15,17,20,25-26,32-33,35,37,39,44,54,57H,16,18-19,21-24H2,1-4H3,(H,51,59)(H,52,62)/t25-,26+,32+,33+,35+,37+,39-,44-,45+,46+,47+,48-/m1/s1
• InChIKey: BYKWSFGKCLYAEW-NJJWLXPPSA-N
• XLogP: 4.83
• TPSA: 205.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.01
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide?

The IUPAC name of (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide (CID 147174831) is (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide?

The canonical SMILES for (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide is C[C@H](CC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O)C(=O)Nc1ccc(Sc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1.

What is the InChIKey of (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide?

The InChIKey is BYKWSFGKCLYAEW-NJJWLXPPSA-N. The full InChI is InChI=1S/C48H51F2N3O11S/c1-25(19-36(56)26(2)51-40(59)16-18-53-41(60)13-14-42(53)61)43(62)52-28-7-11-31(12-8-28)65-30-9-5-27(6-10-30)44-63-39-22-32-33-21-35(49)34-20-29(55)15-17-45(34,3)47(33,50)37(57)23-46(32,4)48(39,64-44)38(58)24-54/h5-15,17,20,25-26,32-33,35,37,39,44,54,57H,16,18-19,21-24H2,1-4H3,(H,51,59)(H,52,62)/t25-,26+,32+,33+,35+,37+,39-,44-,45+,46+,47+,48-/m1/s1.

What are the key properties of (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide?

(2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide has a molecular weight of 916.01 g/mol, XLogP of 4.83, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylphenyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methyl-4-oxohexanamide is sourced from PubChem (CID 147174831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).