(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

C67H103N11O17 — CID 171324745

About (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 171324745) has the molecular formula C67H103N11O17 and a molecular weight of 1334.62 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 171324745
• Molecular Formula: C67H103N11O17
• Molecular Weight: 1334.62 g/mol
• Exact Mass: 1333.75
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C67H103N11O17/c1-15-41(8)58(49(92-13)36-53(82)77-35-21-25-48(77)60(93-14)42(9)61(85)70-43(10)59(84)45-22-17-16-18-23-45)75(11)65(89)56(39(4)5)74-64(88)57(40(6)7)76(12)67(91)94-37-44-28-30-46(31-29-44)71-62(86)47(24-20-34-69-66(68)90)72-63(87)55(38(2)3)73-50(79)26-19-27-54(83)95-78-51(80)32-33-52(78)81/h16-18,22-23,28-31,38-43,47-49,55-60,84H,15,19-21,24-27,32-37H2,1-14H3,(H,70,85)(H,71,86)(H,72,87)(H,73,79)(H,74,88)(H3,68,69,90)
• InChIKey: QULAXLHJSKOZMO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 373.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.62
LogP ≤ 5	4.37
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 171324745) is (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(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-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The InChIKey is QULAXLHJSKOZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H103N11O17/c1-15-41(8)58(49(92-13)36-53(82)77-35-21-25-48(77)60(93-14)42(9)61(85)70-43(10)59(84)45-22-17-16-18-23-45)75(11)65(89)56(39(4)5)74-64(88)57(40(6)7)76(12)67(91)94-37-44-28-30-46(31-29-44)71-62(86)47(24-20-34-69-66(68)90)72-63(87)55(38(2)3)73-50(79)26-19-27-54(83)95-78-51(80)32-33-52(78)81/h16-18,22-23,28-31,38-43,47-49,55-60,84H,15,19-21,24-27,32-37H2,1-14H3,(H,70,85)(H,71,86)(H,72,87)(H,73,79)(H,74,88)(H3,68,69,90).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1334.62 g/mol, XLogP of 4.37, 37 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) 5-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 171324745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).