(4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid

C47H51Br2N4O16PS — CID 176767793

About (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid

(4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid (PubChem CID 176767793) has the molecular formula C47H51Br2N4O16PS and a molecular weight of 1150.79 g/mol. Its IUPAC name is (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid
• PubChem CID: 176767793
• Molecular Formula: C47H51Br2N4O16PS
• Molecular Weight: 1150.79 g/mol
• Exact Mass: 1148.11
• IUPAC Name: (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-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](c3csc(Cc4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCN5C(=O)C(Br)=C(Br)C5=O)cc4)c3)O[C@]12C(=O)COP(=O)(O)O
• InChI: InChI=1S/C47H51Br2N4O16PS/c1-45-13-11-27(54)17-25(45)5-8-29-30-18-34-47(33(56)21-67-70(64,65)66,46(30,2)19-32(55)38(29)45)69-44(68-34)24-16-28(71-22-24)15-23-3-6-26(7-4-23)51-41(61)31(9-10-37(59)60)52-36(58)20-50-35(57)12-14-53-42(62)39(48)40(49)43(53)63/h3-4,6-7,11,13,16-17,22,29-32,34,38,44,55H,5,8-10,12,14-15,18-21H2,1-2H3,(H,50,57)(H,51,61)(H,52,58)(H,59,60)(H2,64,65,66)/t29-,30-,31-,32-,34+,38+,44+,45-,46-,47+/m0/s1
• InChIKey: VGLZBKLLYBNCQX-UMJJUWQDSA-N
• XLogP: 4.22
• TPSA: 301.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.79
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid (CID 176767793) is (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-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](c3csc(Cc4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCN5C(=O)C(Br)=C(Br)C5=O)cc4)c3)O[C@]12C(=O)COP(=O)(O)O.

What is the InChIKey of (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid?

The InChIKey is VGLZBKLLYBNCQX-UMJJUWQDSA-N. The full InChI is InChI=1S/C47H51Br2N4O16PS/c1-45-13-11-27(54)17-25(45)5-8-29-30-18-34-47(33(56)21-67-70(64,65)66,46(30,2)19-32(55)38(29)45)69-44(68-34)24-16-28(71-22-24)15-23-3-6-26(7-4-23)51-41(61)31(9-10-37(59)60)52-36(58)20-50-35(57)12-14-53-42(62)39(48)40(49)43(53)63/h3-4,6-7,11,13,16-17,22,29-32,34,38,44,55H,5,8-10,12,14-15,18-21H2,1-2H3,(H,50,57)(H,51,61)(H,52,58)(H,59,60)(H2,64,65,66)/t29-,30-,31-,32-,34+,38+,44+,45-,46-,47+/m0/s1.

What are the key properties of (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid?

(4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid has a molecular weight of 1150.79 g/mol, XLogP of 4.22, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-phosphonooxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 176767793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).