(2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C43H56N6O14 — CID 175947479

About (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 175947479) has the molecular formula C43H56N6O14 and a molecular weight of 880.95 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 175947479
• Molecular Formula: C43H56N6O14
• Molecular Weight: 880.95 g/mol
• Exact Mass: 880.39
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CCCCC(=O)ON2C(=O)CCC2=O)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C43H56N6O14/c50-34(10-3-4-11-38(55)63-49-35(51)19-20-36(49)52)45-25-26-12-16-29(17-13-26)39(56)46-33(24-27-14-15-28-7-1-2-8-30(28)23-27)40(57)44-22-6-5-9-31(41(58)59)47-43(62)48-32(42(60)61)18-21-37(53)54/h1-2,7-8,14-15,23,26,29,31-33H,3-6,9-13,16-22,24-25H2,(H,44,57)(H,45,50)(H,46,56)(H,53,54)(H,58,59)(H,60,61)(H2,47,48,62)/t26?,29?,31-,32-,33?/m0/s1
• InChIKey: OFPMAKLJQJSIOL-RZDIJWOGSA-N
• XLogP: 2.31
• TPSA: 304.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.95
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 175947479) is (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)CCCCC(=O)ON2C(=O)CCC2=O)CC1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is OFPMAKLJQJSIOL-RZDIJWOGSA-N. The full InChI is InChI=1S/C43H56N6O14/c50-34(10-3-4-11-38(55)63-49-35(51)19-20-36(49)52)45-25-26-12-16-29(17-13-26)39(56)46-33(24-27-14-15-28-7-1-2-8-30(28)23-27)40(57)44-22-6-5-9-31(41(58)59)47-43(62)48-32(42(60)61)18-21-37(53)54/h1-2,7-8,14-15,23,26,29,31-33H,3-6,9-13,16-22,24-25H2,(H,44,57)(H,45,50)(H,46,56)(H,53,54)(H,58,59)(H,60,61)(H2,47,48,62)/t26?,29?,31-,32-,33?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 880.95 g/mol, XLogP of 2.31, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[2-[[4-[[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 175947479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).