(2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide

C50H54F2N4O11 — CID 163903482

About (2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide

(2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide (PubChem CID 163903482) has the molecular formula C50H54F2N4O11 and a molecular weight of 924.99 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
• PubChem CID: 163903482
• Molecular Formula: C50H54F2N4O11
• Molecular Weight: 924.99 g/mol
• Exact Mass: 924.38
• IUPAC Name: (2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
• SMILES: C=C[C@@H](c1ccc([C@@H]2O[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)C(O)C[C@]4(C)[C@]3(C(=O)CO)O2)cc1)c1cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C50H54F2N4O11/c1-6-33(30-8-7-9-31(20-30)55-45(65)27(3)54-44(64)26(2)53-41(61)17-19-56-42(62)14-15-43(56)63)28-10-12-29(13-11-28)46-66-40-23-34-35-22-37(51)36-21-32(58)16-18-47(36,4)49(35,52)38(59)24-48(34,5)50(40,67-46)39(60)25-57/h6-16,18,20-21,26-27,33-35,37-38,40,46,57,59H,1,17,19,22-25H2,2-5H3,(H,53,61)(H,54,64)(H,55,65)/t26-,27-,33-,34-,35-,37-,38?,40+,46+,47-,48-,49-,50+/m0/s1
• InChIKey: QLWTXXRKOPVSFS-ONSWVXRFSA-N
• XLogP: 3.91
• TPSA: 217.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.99
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide (CID 163903482) is (2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]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-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide is C=C[C@@H](c1ccc([C@@H]2O[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)C(O)C[C@]4(C)[C@]3(C(=O)CO)O2)cc1)c1cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN2C(=O)C=CC2=O)c1.

What is the InChIKey of (2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?

The InChIKey is QLWTXXRKOPVSFS-ONSWVXRFSA-N. The full InChI is InChI=1S/C50H54F2N4O11/c1-6-33(30-8-7-9-31(20-30)55-45(65)27(3)54-44(64)26(2)53-41(61)17-19-56-42(62)14-15-43(56)63)28-10-12-29(13-11-28)46-66-40-23-34-35-22-37(51)36-21-32(58)16-18-47(36,4)49(35,52)38(59)24-48(34,5)50(40,67-46)39(60)25-57/h6-16,18,20-21,26-27,33-35,37-38,40,46,57,59H,1,17,19,22-25H2,2-5H3,(H,53,61)(H,54,64)(H,55,65)/t26-,27-,33-,34-,35-,37-,38?,40+,46+,47-,48-,49-,50+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide?

(2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide has a molecular weight of 924.99 g/mol, XLogP of 3.91, 14 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-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,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]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide is sourced from PubChem (CID 163903482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).