1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C73H100F3N19O17S — CID 171324767

About 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 171324767) has the molecular formula C73H100F3N19O17S and a molecular weight of 1604.78 g/mol. Its IUPAC name is 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 171324767
• Molecular Formula: C73H100F3N19O17S
• Molecular Weight: 1604.78 g/mol
• Exact Mass: 1603.72
• IUPAC Name: 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CSCCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C71H99N19O15S.C2HF3O2/c1-38(2)58(65(99)84-51(67(101)90-28-13-22-56(90)70(104)105)31-41-34-78-46-17-8-6-15-44(41)46)86-63(97)54-20-10-25-87(54)68(102)52(36-91)85-60(94)49(30-40-33-77-45-16-7-5-14-43(40)45)82-59(93)47(23-29-106-4)80-62(96)53-19-11-26-88(53)69(103)55-21-12-27-89(55)66(100)48(18-9-24-76-71(73)74)81-61(95)50(32-42-35-75-37-79-42)83-64(98)57(72)39(3)92;3-2(4,5)1(6)7/h5-8,14-17,33-35,37-39,47-58,77-78,91-92H,9-13,18-32,36,72H2,1-4H3,(H,75,79)(H,80,96)(H,81,95)(H,82,93)(H,83,98)(H,84,99)(H,85,94)(H,86,97)(H,104,105)(H4,73,74,76);(H,6,7)
• InChIKey: SSHQVNZZMDHYMA-UHFFFAOYSA-N
• XLogP: -1.36
• TPSA: 550.68 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.78
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	17
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 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 171324767) is 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CSCCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SSHQVNZZMDHYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H99N19O15S.C2HF3O2/c1-38(2)58(65(99)84-51(67(101)90-28-13-22-56(90)70(104)105)31-41-34-78-46-17-8-6-15-44(41)46)86-63(97)54-20-10-25-87(54)68(102)52(36-91)85-60(94)49(30-40-33-77-45-16-7-5-14-43(40)45)82-59(93)47(23-29-106-4)80-62(96)53-19-11-26-88(53)69(103)55-21-12-27-89(55)66(100)48(18-9-24-76-71(73)74)81-61(95)50(32-42-35-75-37-79-42)83-64(98)57(72)39(3)92;3-2(4,5)1(6)7/h5-8,14-17,33-35,37-39,47-58,77-78,91-92H,9-13,18-32,36,72H2,1-4H3,(H,75,79)(H,80,96)(H,81,95)(H,82,93)(H,83,98)(H,84,99)(H,85,94)(H,86,97)(H,104,105)(H4,73,74,76);(H,6,7).

What are the key properties of 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1604.78 g/mol, XLogP of -1.36, 35 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).