(2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate

C38H63N5O24 — CID 169281457

About (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate

(2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate (PubChem CID 169281457) has the molecular formula C38H63N5O24 and a molecular weight of 973.93 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate
• PubChem CID: 169281457
• Molecular Formula: C38H63N5O24
• Molecular Weight: 973.93 g/mol
• Exact Mass: 973.39
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate
• SMILES: O=C(CN(CC(=O)NCCO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H63N5O24/c44-14-17-11-19(28(53)31(56)27(17)52)62-8-5-39-22(47)12-42(13-23(48)40-6-9-63-37-34(59)32(57)29(54)20(15-45)65-37)18(1-4-26(51)67-43-24(49)2-3-25(43)50)36(61)41-7-10-64-38-35(60)33(58)30(55)21(16-46)66-38/h17-21,27-35,37-38,44-46,52-60H,1-16H2,(H,39,47)(H,40,48)(H,41,61)/t17-,18+,19-,20-,21-,27-,28+,29-,30-,31+,32+,33+,34-,35-,37-,38-/m1/s1
• InChIKey: JGDWAXHJUJNZJX-KPYMGEJOSA-N
• XLogP: -10.49
• TPSA: 443.13 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.93
LogP ≤ 5	-10.49
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate (CID 169281457) is (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate is O=C(CN(CC(=O)NCCO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate?

The InChIKey is JGDWAXHJUJNZJX-KPYMGEJOSA-N. The full InChI is InChI=1S/C38H63N5O24/c44-14-17-11-19(28(53)31(56)27(17)52)62-8-5-39-22(47)12-42(13-23(48)40-6-9-63-37-34(59)32(57)29(54)20(15-45)65-37)18(1-4-26(51)67-43-24(49)2-3-25(43)50)36(61)41-7-10-64-38-35(60)33(58)30(55)21(16-46)66-38/h17-21,27-35,37-38,44-46,52-60H,1-16H2,(H,39,47)(H,40,48)(H,41,61)/t17-,18+,19-,20-,21-,27-,28+,29-,30-,31+,32+,33+,34-,35-,37-,38-/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate?

(2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate has a molecular weight of 973.93 g/mol, XLogP of -10.49, 25 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (4S)-5-oxo-4-[[2-oxo-2-[2-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentanoate is sourced from PubChem (CID 169281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).