(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid

C69H77F3N12O8 — CID 87971652

IUPAC(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C67H76N12O6.C2HF3O2/c68-34-10-7-19-58(77-61(80)37-46-40-71-55-16-4-1-13-52(46)55)65(83)74-49-28-22-43(23-29-49)64(44-24-30-50(31-25-44)75-66(84)59(20-8-11-35-69)78-62(81)38-47-41-72-56-17-5-2-14-53(47)56)45-26-32-51(33-27-45)76-67(85)60(21-9-12-36-70)79-63(82)39-48-42-73-57-18-6-3-15-54(48)57;3-2(4,5)1(6)7/h1-6,13-18,22-33,40-42,58-60,64,71-73H,7-12,19-21,34-39,68-70H2,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82);(H,6,7)/t58-,59-,60-;/m1./s1
InChIKeyXVXIRKNRRCWXSY-ZWIVYJQOSA-N
MW1259.44 g/mol
LogP9.33
Rot. Bonds30

About (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid

(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 87971652) has the molecular formula C69H77F3N12O8 and a molecular weight of 1259.44 g/mol. Its IUPAC name is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid
PubChem CID87971652
Molecular FormulaC69H77F3N12O8
Molecular Weight1259.44 g/mol
Exact Mass1258.59
IUPAC Name(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C67H76N12O6.C2HF3O2/c68-34-10-7-19-58(77-61(80)37-46-40-71-55-16-4-1-13-52(46)55)65(83)74-49-28-22-43(23-29-49)64(44-24-30-50(31-25-44)75-66(84)59(20-8-11-35-69)78-62(81)38-47-41-72-56-17-5-2-14-53(47)56)45-26-32-51(33-27-45)76-67(85)60(21-9-12-36-70)79-63(82)39-48-42-73-57-18-6-3-15-54(48)57;3-2(4,5)1(6)7/h1-6,13-18,22-33,40-42,58-60,64,71-73H,7-12,19-21,34-39,68-70H2,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82);(H,6,7)/t58-,59-,60-;/m1./s1
InChIKeyXVXIRKNRRCWXSY-ZWIVYJQOSA-N
XLogP9.33
TPSA337.33 Ų
H-Bond Donors13
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.44
LogP ≤ 59.33
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid (CID 87971652) is (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid is NCCCC[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is XVXIRKNRRCWXSY-ZWIVYJQOSA-N. The full InChI is InChI=1S/C67H76N12O6.C2HF3O2/c68-34-10-7-19-58(77-61(80)37-46-40-71-55-16-4-1-13-52(46)55)65(83)74-49-28-22-43(23-29-49)64(44-24-30-50(31-25-44)75-66(84)59(20-8-11-35-69)78-62(81)38-47-41-72-56-17-5-2-14-53(47)56)45-26-32-51(33-27-45)76-67(85)60(21-9-12-36-70)79-63(82)39-48-42-73-57-18-6-3-15-54(48)57;3-2(4,5)1(6)7/h1-6,13-18,22-33,40-42,58-60,64,71-73H,7-12,19-21,34-39,68-70H2,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82);(H,6,7)/t58-,59-,60-;/m1./s1.
What are the key properties of (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid?
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1259.44 g/mol, XLogP of 9.33, 30 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87971652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).