(2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate

C59H95N9O16S — CID 144895039

About (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate (PubChem CID 144895039) has the molecular formula C59H95N9O16S and a molecular weight of 1218.52 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
• PubChem CID: 144895039
• Molecular Formula: C59H95N9O16S
• Molecular Weight: 1218.52 g/mol
• Exact Mass: 1217.66
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC(CC2=CCC(O)C=C2)C[C@H](C)C(=O)NNC(=O)OCCOCCOCCOCCNC(=O)CCCC(=O)ON2C(=O)CCC2=O)cs1
• InChI: InChI=1S/C59H95N9O16S/c1-9-25-67(58(77)53(40(6)11-3)63-56(76)46-15-12-13-26-66(46)8)47(39(4)5)37-48(82-27-10-2)57-62-45(38-85-57)55(75)61-43(36-42-18-20-44(69)21-19-42)35-41(7)54(74)64-65-59(78)83-34-33-81-32-31-80-30-29-79-28-24-60-49(70)16-14-17-52(73)84-68-50(71)22-23-51(68)72/h18-20,38-41,43-44,46-48,53,69H,9-17,21-37H2,1-8H3,(H,60,70)(H,61,75)(H,63,76)(H,64,74)(H,65,78)/t40-,41-,43?,44?,46+,47+,48+,53-/m0/s1
• InChIKey: QYISODMVKQFXOZ-OJIZGLQQSA-N
• XLogP: 4.74
• TPSA: 312.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.52
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate (CID 144895039) is (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC(CC2=CCC(O)C=C2)C[C@H](C)C(=O)NNC(=O)OCCOCCOCCOCCNC(=O)CCCC(=O)ON2C(=O)CCC2=O)cs1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The InChIKey is QYISODMVKQFXOZ-OJIZGLQQSA-N. The full InChI is InChI=1S/C59H95N9O16S/c1-9-25-67(58(77)53(40(6)11-3)63-56(76)46-15-12-13-26-66(46)8)47(39(4)5)37-48(82-27-10-2)57-62-45(38-85-57)55(75)61-43(36-42-18-20-44(69)21-19-42)35-41(7)54(74)64-65-59(78)83-34-33-81-32-31-80-30-29-79-28-24-60-49(70)16-14-17-52(73)84-68-50(71)22-23-51(68)72/h18-20,38-41,43-44,46-48,53,69H,9-17,21-37H2,1-8H3,(H,60,70)(H,61,75)(H,63,76)(H,64,74)(H,65,78)/t40-,41-,43?,44?,46+,47+,48+,53-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate has a molecular weight of 1218.52 g/mol, XLogP of 4.74, 39 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[2-[2-[2-[2-[[[(2S)-5-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 144895039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).