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

C43H54N6O14 — CID 171843668

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

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 171843668) has the molecular formula C43H54N6O14 and a molecular weight of 878.93 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 171843668
• Molecular Formula: C43H54N6O14
• Molecular Weight: 878.93 g/mol
• Exact Mass: 878.37
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]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@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)C2(C(=O)ON3C(=O)CCC3=O)CCC2)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C43H54N6O14/c50-33-16-17-34(51)49(33)63-41(61)43(19-5-20-43)40(60)45-24-25-9-13-28(14-10-25)36(54)46-32(23-26-11-12-27-6-1-2-7-29(27)22-26)37(55)44-21-4-3-8-30(38(56)57)47-42(62)48-31(39(58)59)15-18-35(52)53/h1-2,6-7,11-12,22,25,28,30-32H,3-5,8-10,13-21,23-24H2,(H,44,55)(H,45,60)(H,46,54)(H,52,53)(H,56,57)(H,58,59)(H2,47,48,62)/t25?,28?,30-,31-,32-/m0/s1
• InChIKey: HDNZUHOBGVOVNR-UWKILWAPSA-N
• XLogP: 1.92
• TPSA: 304.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.93
LogP ≤ 5	1.92
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 171843668) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]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-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]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@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CNC(=O)C2(C(=O)ON3C(=O)CCC3=O)CCC2)CC1)C(=O)O)C(=O)O.

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

The InChIKey is HDNZUHOBGVOVNR-UWKILWAPSA-N. The full InChI is InChI=1S/C43H54N6O14/c50-33-16-17-34(51)49(33)63-41(61)43(19-5-20-43)40(60)45-24-25-9-13-28(14-10-25)36(54)46-32(23-26-11-12-27-6-1-2-7-29(27)22-26)37(55)44-21-4-3-8-30(38(56)57)47-42(62)48-31(39(58)59)15-18-35(52)53/h1-2,6-7,11-12,22,25,28,30-32H,3-5,8-10,13-21,23-24H2,(H,44,55)(H,45,60)(H,46,54)(H,52,53)(H,56,57)(H,58,59)(H2,47,48,62)/t25?,28?,30-,31-,32-/m0/s1.

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

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 878.93 g/mol, XLogP of 1.92, 22 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-[[(2S)-2-[[4-[[[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonylcyclobutanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 171843668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).