2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid

C88H134N22O15S — CID 130380798

About 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid

2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid (PubChem CID 130380798) has the molecular formula C88H134N22O15S and a molecular weight of 1772.25 g/mol. Its IUPAC name is 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid
• PubChem CID: 130380798
• Molecular Formula: C88H134N22O15S
• Molecular Weight: 1772.25 g/mol
• Exact Mass: 1771.01
• IUPAC Name: 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)CC1CCCN1C(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)CNCC(=O)O)C(C)O)C(c1ccccc1)c1ccccc1)C(=O)NC(CSCC)C(=O)NC(CCN/C(N)=N/[H])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCC(=O)N(CC(N)=O)CC(=O)NCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C88H134N22O15S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-28-42-96-74(115)55-109(54-71(89)112)75(116)40-25-20-29-43-97-80(119)68(47-61-50-100-65-38-27-26-37-64(61)65)104-82(121)67(41-45-99-88(92)93)103-84(123)70(56-126-5-2)106-81(120)66(39-30-44-98-87(90)91)102-72(113)49-63-36-31-46-110(63)86(125)79(77(59-32-21-18-22-33-59)60-34-23-19-24-35-60)108-83(122)69(48-62-51-95-57-101-62)105-85(124)78(58(3)111)107-73(114)52-94-53-76(117)118/h18-19,21-24,26-27,32-35,37-38,50-51,57-58,63,66-70,77-79,94,100,111H,4-17,20,25,28-31,36,39-49,52-56H2,1-3H3,(H2,89,112)(H,95,101)(H,96,115)(H,97,119)(H,102,113)(H,103,123)(H,104,121)(H,105,124)(H,106,120)(H,107,114)(H,108,122)(H,117,118)(H4,90,91,98)(H4,92,93,99)
• InChIKey: FTCWAOUCAJNJRP-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 583.44 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 19
• Rotatable Bonds: 63
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1772.25
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid (CID 130380798) is 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid is [H]/N=C(\N)NCCCC(NC(=O)CC1CCCN1C(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)CNCC(=O)O)C(C)O)C(c1ccccc1)c1ccccc1)C(=O)NC(CSCC)C(=O)NC(CCN/C(N)=N/[H])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCC(=O)N(CC(N)=O)CC(=O)NCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid?

The InChIKey is FTCWAOUCAJNJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H134N22O15S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-28-42-96-74(115)55-109(54-71(89)112)75(116)40-25-20-29-43-97-80(119)68(47-61-50-100-65-38-27-26-37-64(61)65)104-82(121)67(41-45-99-88(92)93)103-84(123)70(56-126-5-2)106-81(120)66(39-30-44-98-87(90)91)102-72(113)49-63-36-31-46-110(63)86(125)79(77(59-32-21-18-22-33-59)60-34-23-19-24-35-60)108-83(122)69(48-62-51-95-57-101-62)105-85(124)78(58(3)111)107-73(114)52-94-53-76(117)118/h18-19,21-24,26-27,32-35,37-38,50-51,57-58,63,66-70,77-79,94,100,111H,4-17,20,25,28-31,36,39-49,52-56H2,1-3H3,(H2,89,112)(H,95,101)(H,96,115)(H,97,119)(H,102,113)(H,103,123)(H,104,121)(H,105,124)(H,106,120)(H,107,114)(H,108,122)(H,117,118)(H4,90,91,98)(H4,92,93,99).

What are the key properties of 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid?

2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 1772.25 g/mol, XLogP of 2.82, 63 rotatable bonds, 21 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[[1-[[1-[2-[2-[[1-[[1-[[1-[[1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 130380798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).