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

C69H77F3N12O11 — CID 20779485

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

(2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 20779485) has the molecular formula C69H77F3N12O11 and a molecular weight of 1307.44 g/mol. Its IUPAC name is (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 20779485
• Molecular Formula: C69H77F3N12O11
• Molecular Weight: 1307.44 g/mol
• Exact Mass: 1306.58
• IUPAC Name: (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCN)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C67H76N12O9.C2HF3O2/c1-37-49(52-31-46(86-4)19-22-55(52)71-37)34-61(80)77-58(25-28-68)65(83)74-43-13-7-40(8-14-43)64(41-9-15-44(16-10-41)75-66(84)59(26-29-69)78-62(81)35-50-38(2)72-56-23-20-47(87-5)32-53(50)56)42-11-17-45(18-12-42)76-67(85)60(27-30-70)79-63(82)36-51-39(3)73-57-24-21-48(88-6)33-54(51)57;3-2(4,5)1(6)7/h7-24,31-33,58-60,64,71-73H,25-30,34-36,68-70H2,1-6H3,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82);(H,6,7)/t58-,59-,60-;/m0./s1
• InChIKey: ZVWOYFBJPVBMQT-IOOSPGDSSA-N
• XLogP: 7.94
• TPSA: 365.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1307.44
LogP ≤ 5	7.94
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)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide;2,2,2-trifluoroacetic acid (CID 20779485) is (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is ZVWOYFBJPVBMQT-IOOSPGDSSA-N. The full InChI is InChI=1S/C67H76N12O9.C2HF3O2/c1-37-49(52-31-46(86-4)19-22-55(52)71-37)34-61(80)77-58(25-28-68)65(83)74-43-13-7-40(8-14-43)64(41-9-15-44(16-10-41)75-66(84)59(26-29-69)78-62(81)35-50-38(2)72-56-23-20-47(87-5)32-53(50)56)42-11-17-45(18-12-42)76-67(85)60(27-30-70)79-63(82)36-51-39(3)73-57-24-21-48(88-6)33-54(51)57;3-2(4,5)1(6)7/h7-24,31-33,58-60,64,71-73H,25-30,34-36,68-70H2,1-6H3,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82);(H,6,7)/t58-,59-,60-;/m0./s1.

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

(2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1307.44 g/mol, XLogP of 7.94, 27 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20779485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).