(4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid

C50H60N4O14 — CID 177092230

About (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid (PubChem CID 177092230) has the molecular formula C50H60N4O14 and a molecular weight of 941.04 g/mol. Its IUPAC name is (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid
• PubChem CID: 177092230
• Molecular Formula: C50H60N4O14
• Molecular Weight: 941.04 g/mol
• Exact Mass: 940.41
• IUPAC Name: (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CC45CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCN6C(=O)C=CC6=O)(CC4)CO5)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C50H60N4O14/c1-46-15-13-31(56)21-30(46)7-8-32-33-22-37-50(36(58)26-55,47(33,2)24-35(57)43(32)46)68-45(67-37)29-5-3-28(4-6-29)23-49-18-16-48(17-19-49,27-66-49)53-44(65)34(9-12-42(63)64)52-39(60)25-51-38(59)14-20-54-40(61)10-11-41(54)62/h3-6,10-11,13,15,21,32-35,37,43,45,55,57H,7-9,12,14,16-20,22-27H2,1-2H3,(H,51,59)(H,52,60)(H,53,65)(H,63,64)/t32-,33-,34-,35-,37+,43+,45+,46-,47-,48?,49?,50+/m0/s1
• InChIKey: GCXBEENRMIPBOF-FXOJFZSWSA-N
• XLogP: 1.81
• TPSA: 264.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.04
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid (CID 177092230) is (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CC45CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCN6C(=O)C=CC6=O)(CC4)CO5)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid?

The InChIKey is GCXBEENRMIPBOF-FXOJFZSWSA-N. The full InChI is InChI=1S/C50H60N4O14/c1-46-15-13-31(56)21-30(46)7-8-32-33-22-37-50(36(58)26-55,47(33,2)24-35(57)43(32)46)68-45(67-37)29-5-3-28(4-6-29)23-49-18-16-48(17-19-49,27-66-49)53-44(65)34(9-12-42(63)64)52-39(60)25-51-38(59)14-20-54-40(61)10-11-41(54)62/h3-6,10-11,13,15,21,32-35,37,43,45,55,57H,7-9,12,14,16-20,22-27H2,1-2H3,(H,51,59)(H,52,60)(H,53,65)(H,63,64)/t32-,33-,34-,35-,37+,43+,45+,46-,47-,48?,49?,50+/m0/s1.

What are the key properties of (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid has a molecular weight of 941.04 g/mol, XLogP of 1.81, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[[1-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177092230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).