(2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide

C48H52F2N4O11 — CID 134491690

About (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide

(2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide (PubChem CID 134491690) has the molecular formula C48H52F2N4O11 and a molecular weight of 898.96 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
• PubChem CID: 134491690
• Molecular Formula: C48H52F2N4O11
• Molecular Weight: 898.96 g/mol
• Exact Mass: 898.36
• IUPAC Name: (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
• SMILES: C[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5C6C[C@H](F)C7=CC(=O)C=CC7(C)[C@@]6(F)C(O)CC5(C)[C@]4(C(=O)CO)O3)cc2)c1
• InChI: InChI=1S/C48H52F2N4O11/c1-25(51-39(59)15-17-54-40(60)12-13-41(54)61)42(62)52-26(2)43(63)53-30-7-5-6-28(19-30)18-27-8-10-29(11-9-27)44-64-38-22-32-33-21-35(49)34-20-31(56)14-16-45(34,3)47(33,50)36(57)23-46(32,4)48(38,65-44)37(58)24-55/h5-14,16,19-20,25-26,32-33,35-36,38,44,55,57H,15,17-18,21-24H2,1-4H3,(H,51,59)(H,52,62)(H,53,63)/t25-,26-,32-,33?,35-,36?,38+,44+,45?,46?,47-,48+/m0/s1
• InChIKey: MFSZMVPLNDOQAZ-HLHZKTSVSA-N
• XLogP: 3.18
• TPSA: 217.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.96
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide (CID 134491690) is (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide is C[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5C6C[C@H](F)C7=CC(=O)C=CC7(C)[C@@]6(F)C(O)CC5(C)[C@]4(C(=O)CO)O3)cc2)c1.

What is the InChIKey of (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?

The InChIKey is MFSZMVPLNDOQAZ-HLHZKTSVSA-N. The full InChI is InChI=1S/C48H52F2N4O11/c1-25(51-39(59)15-17-54-40(60)12-13-41(54)61)42(62)52-26(2)43(63)53-30-7-5-6-28(19-30)18-27-8-10-29(11-9-27)44-64-38-22-32-33-21-35(49)34-20-31(56)14-16-45(34,3)47(33,50)36(57)23-46(32,4)48(38,65-44)37(58)24-55/h5-14,16,19-20,25-26,32-33,35-36,38,44,55,57H,15,17-18,21-24H2,1-4H3,(H,51,59)(H,52,62)(H,53,63)/t25-,26-,32-,33?,35-,36?,38+,44+,45?,46?,47-,48+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?

(2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide has a molecular weight of 898.96 g/mol, XLogP of 3.18, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,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]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide is sourced from PubChem (CID 134491690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).