3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid

C49H66N14O11S — CID 130425959

About 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid

3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 130425959) has the molecular formula C49H66N14O11S and a molecular weight of 1059.22 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 130425959
• Molecular Formula: C49H66N14O11S
• Molecular Weight: 1059.22 g/mol
• Exact Mass: 1058.48
• IUPAC Name: 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid
• SMILES: CN(CC(=O)NCCS)C(=O)CN(CCC(=O)O)C(=O)CN(Cc1cccnc1)C(=O)CN(CCCN=C(N)N)C(=O)CN(CCC(=O)O)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CNCc1cccnc1
• InChI: InChI=1S/C49H66N14O11S/c1-58(29-40(64)55-17-22-75)42(66)30-61(20-12-47(71)72)45(69)34-63(28-36-8-5-15-53-25-36)46(70)33-59(18-6-16-56-49(50)51)43(67)32-62(21-13-48(73)74)44(68)31-60(41(65)27-54-24-35-7-4-14-52-23-35)19-11-37-26-57-39-10-3-2-9-38(37)39/h2-5,7-10,14-15,23,25-26,54,57,75H,6,11-13,16-22,24,27-34H2,1H3,(H,55,64)(H,71,72)(H,73,74)(H4,50,51,56)
• InChIKey: RDOJAUVFNLBPNJ-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 343.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.22
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid (CID 130425959) is 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid is CN(CC(=O)NCCS)C(=O)CN(CCC(=O)O)C(=O)CN(Cc1cccnc1)C(=O)CN(CCCN=C(N)N)C(=O)CN(CCC(=O)O)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CNCc1cccnc1.

What is the InChIKey of 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is RDOJAUVFNLBPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66N14O11S/c1-58(29-40(64)55-17-22-75)42(66)30-61(20-12-47(71)72)45(69)34-63(28-36-8-5-15-53-25-36)46(70)33-59(18-6-16-56-49(50)51)43(67)32-62(21-13-48(73)74)44(68)31-60(41(65)27-54-24-35-7-4-14-52-23-35)19-11-37-26-57-39-10-3-2-9-38(37)39/h2-5,7-10,14-15,23,25-26,54,57,75H,6,11-13,16-22,24,27-34H2,1H3,(H,55,64)(H,71,72)(H,73,74)(H4,50,51,56).

What are the key properties of 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid?

3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 1059.22 g/mol, XLogP of -1.25, 33 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[2-[2-carboxyethyl-[2-[methyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-2-oxoethyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 130425959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).