(2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid

C66H71F3N12O11 — CID 20779496

About (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid

(2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 20779496) has the molecular formula C66H71F3N12O11 and a molecular weight of 1265.36 g/mol. Its IUPAC name is (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 20779496
• Molecular Formula: C66H71F3N12O11
• Molecular Weight: 1265.36 g/mol
• Exact Mass: 1264.53
• IUPAC Name: (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C64H70N12O9.C2HF3O2/c1-34-46(49-25-43(83-4)19-22-52(49)68-34)28-58(77)74-55(31-65)62(80)71-40-13-7-37(8-14-40)61(38-9-15-41(16-10-38)72-63(81)56(32-66)75-59(78)29-47-35(2)69-53-23-20-44(84-5)26-50(47)53)39-11-17-42(18-12-39)73-64(82)57(33-67)76-60(79)30-48-36(3)70-54-24-21-45(85-6)27-51(48)54;3-2(4,5)1(6)7/h7-27,55-57,61,68-70H,28-33,65-67H2,1-6H3,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79);(H,6,7)/t55-,56-,57-;/m0./s1
• InChIKey: HKFKLVDTNXJELT-YOFGJMKVSA-N
• XLogP: 6.77
• TPSA: 365.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1265.36
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid (CID 20779496) is (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is HKFKLVDTNXJELT-YOFGJMKVSA-N. The full InChI is InChI=1S/C64H70N12O9.C2HF3O2/c1-34-46(49-25-43(83-4)19-22-52(49)68-34)28-58(77)74-55(31-65)62(80)71-40-13-7-37(8-14-40)61(38-9-15-41(16-10-38)72-63(81)56(32-66)75-59(78)29-47-35(2)69-53-23-20-44(84-5)26-50(47)53)39-11-17-42(18-12-39)73-64(82)57(33-67)76-60(79)30-48-36(3)70-54-24-21-45(85-6)27-51(48)54;3-2(4,5)1(6)7/h7-27,55-57,61,68-70H,28-33,65-67H2,1-6H3,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79);(H,6,7)/t55-,56-,57-;/m0./s1.

What are the key properties of (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid?

(2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1265.36 g/mol, XLogP of 6.77, 24 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-N-[4-[bis[4-[[(2S)-3-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20779496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).