(2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate

C50H78N8O14 — CID 159126191

About (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate (PubChem CID 159126191) has the molecular formula C50H78N8O14 and a molecular weight of 1015.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate
• PubChem CID: 159126191
• Molecular Formula: C50H78N8O14
• Molecular Weight: 1015.22 g/mol
• Exact Mass: 1014.56
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C50H78N8O14/c1-12-32(8)45(37(70-11)24-26-59)56(9)48(67)43(30(4)5)55-47(66)44(31(6)7)57(10)50(69)71-28-33-18-20-35(21-19-33)53-46(65)34(15-14-25-52-49(51)68)27-36(60)42(29(2)3)54-38(61)16-13-17-41(64)72-58-39(62)22-23-40(58)63/h18-21,26,29-32,34,37,42-45H,12-17,22-25,27-28H2,1-11H3,(H,53,65)(H,54,61)(H,55,66)(H3,51,52,68)/t32-,34+,37+,42-,43-,44-,45-/m0/s1
• InChIKey: QKYSPNYEMIMVGA-VIIBIQHDSA-N
• XLogP: 3.78
• TPSA: 299.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.22
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate (CID 159126191) is (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate is CC[C@H](C)[C@@H]([C@@H](CC=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate?

The InChIKey is QKYSPNYEMIMVGA-VIIBIQHDSA-N. The full InChI is InChI=1S/C50H78N8O14/c1-12-32(8)45(37(70-11)24-26-59)56(9)48(67)43(30(4)5)55-47(66)44(31(6)7)57(10)50(69)71-28-33-18-20-35(21-19-33)53-46(65)34(15-14-25-52-49(51)68)27-36(60)42(29(2)3)54-38(61)16-13-17-41(64)72-58-39(62)22-23-40(58)63/h18-21,26,29-32,34,37,42-45H,12-17,22-25,27-28H2,1-11H3,(H,53,65)(H,54,61)(H,55,66)(H3,51,52,68)/t32-,34+,37+,42-,43-,44-,45-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate has a molecular weight of 1015.22 g/mol, XLogP of 3.78, 31 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 159126191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).