(2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate

C58H83N9O17 — CID 90136848

About (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate

(2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate (PubChem CID 90136848) has the molecular formula C58H83N9O17 and a molecular weight of 1178.35 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
• PubChem CID: 90136848
• Molecular Formula: C58H83N9O17
• Molecular Weight: 1178.35 g/mol
• Exact Mass: 1177.59
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
• SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)NNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCC(=O)ON4C(=O)CCC4=O)C(C)C)cc3)O2)O[C@@H]1C
• InChI: InChI=1S/C58H83N9O17/c1-34(2)53(64-47(69)13-9-8-10-14-52(74)84-67-50(72)25-26-51(67)73)55(76)63-44(12-11-27-60-56(59)77)54(75)61-41-20-18-40(19-21-41)32-79-57(78)66-65-49(71)29-43-31-58(33-80-58)30-42(83-43)22-15-35(3)16-23-46-36(4)28-45(38(6)82-46)62-48(70)24-17-37(5)81-39(7)68/h15-22,24,34,36-38,42-46,53H,8-14,23,25-33H2,1-7H3,(H,61,75)(H,62,70)(H,63,76)(H,64,69)(H,65,71)(H,66,78)(H3,59,60,77)/b22-15+,24-17-,35-16+/t36-,37-,38+,42+,43+,44-,45+,46-,53-,58+/m0/s1
• InChIKey: QWFUJIZGUYQFSW-GDSBFIIFSA-N
• XLogP: 3.92
• TPSA: 359.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.35
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate (CID 90136848) is (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)NNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCC(=O)ON4C(=O)CCC4=O)C(C)C)cc3)O2)O[C@@H]1C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?

The InChIKey is QWFUJIZGUYQFSW-GDSBFIIFSA-N. The full InChI is InChI=1S/C58H83N9O17/c1-34(2)53(64-47(69)13-9-8-10-14-52(74)84-67-50(72)25-26-51(67)73)55(76)63-44(12-11-27-60-56(59)77)54(75)61-41-20-18-40(19-21-41)32-79-57(78)66-65-49(71)29-43-31-58(33-80-58)30-42(83-43)22-15-35(3)16-23-46-36(4)28-45(38(6)82-46)62-48(70)24-17-37(5)81-39(7)68/h15-22,24,34,36-38,42-46,53H,8-14,23,25-33H2,1-7H3,(H,61,75)(H,62,70)(H,63,76)(H,64,69)(H,65,71)(H,66,78)(H3,59,60,77)/b22-15+,24-17-,35-16+/t36-,37-,38+,42+,43+,44-,45+,46-,53-,58+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?

(2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate has a molecular weight of 1178.35 g/mol, XLogP of 3.92, 29 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 7-[[(2S)-1-[[(2S)-1-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate is sourced from PubChem (CID 90136848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).