(2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate

C59H94N8O14 — CID 123348093

About (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate

(2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate (PubChem CID 123348093) has the molecular formula C59H94N8O14 and a molecular weight of 1139.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate
• PubChem CID: 123348093
• Molecular Formula: C59H94N8O14
• Molecular Weight: 1139.44 g/mol
• Exact Mass: 1138.69
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C59H94N8O14/c1-13-39(8)55(47(79-12)34-51(73)66-31-19-20-40(66)9)64(10)57(76)44(36(2)3)33-46(69)54(38(6)7)65(11)59(78)80-35-41-24-26-43(27-25-41)62-56(75)42(21-18-30-61-58(60)77)32-45(68)53(37(4)5)63-48(70)22-16-14-15-17-23-52(74)81-67-49(71)28-29-50(67)72/h24-27,36-40,42,44,47,53-55H,13-23,28-35H2,1-12H3,(H,62,75)(H,63,70)(H3,60,61,77)/t39-,40+,42+,44-,47+,53-,54-,55-/m0/s1
• InChIKey: STPZHYRUECZSNX-LLKLWDRLSA-N
• XLogP: 6.85
• TPSA: 290.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.44
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate (CID 123348093) is (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate?

The InChIKey is STPZHYRUECZSNX-LLKLWDRLSA-N. The full InChI is InChI=1S/C59H94N8O14/c1-13-39(8)55(47(79-12)34-51(73)66-31-19-20-40(66)9)64(10)57(76)44(36(2)3)33-46(69)54(38(6)7)65(11)59(78)80-35-41-24-26-43(27-25-41)62-56(75)42(21-18-30-61-58(60)77)32-45(68)53(37(4)5)63-48(70)22-16-14-15-17-23-52(74)81-67-49(71)28-29-50(67)72/h24-27,36-40,42,44,47,53-55H,13-23,28-35H2,1-12H3,(H,62,75)(H,63,70)(H3,60,61,77)/t39-,40+,42+,44-,47+,53-,54-,55-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate?

(2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate has a molecular weight of 1139.44 g/mol, XLogP of 6.85, 35 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 123348093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).