(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid

C49H70N8O19 — CID 142766938

About (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid

(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid (PubChem CID 142766938) has the molecular formula C49H70N8O19 and a molecular weight of 1075.14 g/mol. Its IUPAC name is (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid
• PubChem CID: 142766938
• Molecular Formula: C49H70N8O19
• Molecular Weight: 1075.14 g/mol
• Exact Mass: 1074.48
• IUPAC Name: (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid
• SMILES: NC(N)=Nc1cccc(C(=O)NCC(=O)N(c2ccc(OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)cc2)[C@@H](CC(=O)O)C(=O)O)c1
• InChI: InChI=1S/C49H70N8O19/c50-49(51)55-37-4-1-3-36(33-37)47(65)54-35-45(62)57(40(48(66)67)34-46(63)64)38-5-7-39(8-6-38)76-16-2-13-52-42(59)12-17-68-19-21-70-23-25-72-27-29-74-31-32-75-30-28-73-26-24-71-22-20-69-18-14-53-41(58)11-15-56-43(60)9-10-44(56)61/h1,3-10,33,40H,2,11-32,34-35H2,(H,52,59)(H,53,58)(H,54,65)(H,63,64)(H,66,67)(H4,50,51,55)/t40-/m0/s1
• InChIKey: FTZOVGKCHXUWFO-FAIXQHPJSA-N
• XLogP: -0.88
• TPSA: 367.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.14
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid?

The IUPAC name of (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid (CID 142766938) is (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid.

What is the SMILES notation for (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid?

The canonical SMILES for (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)N(c2ccc(OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)cc2)[C@@H](CC(=O)O)C(=O)O)c1.

What is the InChIKey of (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid?

The InChIKey is FTZOVGKCHXUWFO-FAIXQHPJSA-N. The full InChI is InChI=1S/C49H70N8O19/c50-49(51)55-37-4-1-3-36(33-37)47(65)54-35-45(62)57(40(48(66)67)34-46(63)64)38-5-7-39(8-6-38)76-16-2-13-52-42(59)12-17-68-19-21-70-23-25-72-27-29-74-31-32-75-30-28-73-26-24-71-22-20-69-18-14-53-41(58)11-15-56-43(60)9-10-44(56)61/h1,3-10,33,40H,2,11-32,34-35H2,(H,52,59)(H,53,58)(H,54,65)(H,63,64)(H,66,67)(H4,50,51,55)/t40-/m0/s1.

What are the key properties of (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid?

(2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid has a molecular weight of 1075.14 g/mol, XLogP of -0.88, 44 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[N-[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]-4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]anilino]butanedioic acid is sourced from PubChem (CID 142766938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).