2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid

C37H53N11O13S — CID 123907610

About 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid (PubChem CID 123907610) has the molecular formula C37H53N11O13S and a molecular weight of 891.96 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid
• PubChem CID: 123907610
• Molecular Formula: C37H53N11O13S
• Molecular Weight: 891.96 g/mol
• Exact Mass: 891.35
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid
• SMILES: Cc1nnc(-c2ccc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCn3c(O)cc(SCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)O)c3O)cc2)nn1
• InChI: InChI=1S/C37H53N11O13S/c1-24-44-46-35(47-45-24)26-4-2-25(3-5-26)20-40-30(50)7-10-58-12-14-60-16-17-61-15-13-59-11-8-39-29(49)6-9-48-34(54)18-28(36(48)55)62-23-27(37(56)57)43-33(53)22-42-32(52)21-41-31(51)19-38/h2-5,18,27,54-55H,6-17,19-23,38H2,1H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,56,57)
• InChIKey: WBDBBNSBHBUAAE-UHFFFAOYSA-N
• XLogP: -2.41
• TPSA: 342.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.96
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid (CID 123907610) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid is Cc1nnc(-c2ccc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCn3c(O)cc(SCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)O)c3O)cc2)nn1.

What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid?

The InChIKey is WBDBBNSBHBUAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N11O13S/c1-24-44-46-35(47-45-24)26-4-2-25(3-5-26)20-40-30(50)7-10-58-12-14-60-16-17-61-15-13-59-11-8-39-29(49)6-9-48-34(54)18-28(36(48)55)62-23-27(37(56)57)43-33(53)22-42-32(52)21-41-31(51)19-38/h2-5,18,27,54-55H,6-17,19-23,38H2,1H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,56,57).

What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid?

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid has a molecular weight of 891.96 g/mol, XLogP of -2.41, 31 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-[2,5-dihydroxy-1-[3-[2-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyrrol-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 123907610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).