(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid

C66H71F3N12O8 — CID 87971199

IUPAC(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cccc4cc[nH]c34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cccc4cc[nH]c34)cc2)cc1)C(=O)c1cccc2cc[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C64H70N12O6.C2HF3O2/c65-34-4-1-31-62(68,56(77)49-13-7-10-43-28-37-71-53(43)49)59(80)74-46-22-16-40(17-23-46)52(41-18-24-47(25-19-41)75-60(81)63(69,32-2-5-35-66)57(78)50-14-8-11-44-29-38-72-54(44)50)42-20-26-48(27-21-42)76-61(82)64(70,33-3-6-36-67)58(79)51-15-9-12-45-30-39-73-55(45)51;3-2(4,5)1(6)7/h7-30,37-39,52,71-73H,1-6,31-36,65-70H2,(H,74,80)(H,75,81)(H,76,82);(H,6,7)/t62-,63-,64-;/m0./s1
InChIKeyKBKHCWSVJNWBES-RUBKRBMWSA-N
MW1217.36 g/mol
LogP8.89
Rot. Bonds27

About (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 87971199) has the molecular formula C66H71F3N12O8 and a molecular weight of 1217.36 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid
PubChem CID87971199
Molecular FormulaC66H71F3N12O8
Molecular Weight1217.36 g/mol
Exact Mass1216.55
IUPAC Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cccc4cc[nH]c34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cccc4cc[nH]c34)cc2)cc1)C(=O)c1cccc2cc[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C64H70N12O6.C2HF3O2/c65-34-4-1-31-62(68,56(77)49-13-7-10-43-28-37-71-53(43)49)59(80)74-46-22-16-40(17-23-46)52(41-18-24-47(25-19-41)75-60(81)63(69,32-2-5-35-66)57(78)50-14-8-11-44-29-38-72-54(44)50)42-20-26-48(27-21-42)76-61(82)64(70,33-3-6-36-67)58(79)51-15-9-12-45-30-39-73-55(45)51;3-2(4,5)1(6)7/h7-30,37-39,52,71-73H,1-6,31-36,65-70H2,(H,74,80)(H,75,81)(H,76,82);(H,6,7)/t62-,63-,64-;/m0./s1
InChIKeyKBKHCWSVJNWBES-RUBKRBMWSA-N
XLogP8.89
TPSA379.30 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001217.36
LogP ≤ 58.89
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid (CID 87971199) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid is NCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cccc4cc[nH]c34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cccc4cc[nH]c34)cc2)cc1)C(=O)c1cccc2cc[nH]c12.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KBKHCWSVJNWBES-RUBKRBMWSA-N. The full InChI is InChI=1S/C64H70N12O6.C2HF3O2/c65-34-4-1-31-62(68,56(77)49-13-7-10-43-28-37-71-53(43)49)59(80)74-46-22-16-40(17-23-46)52(41-18-24-47(25-19-41)75-60(81)63(69,32-2-5-35-66)57(78)50-14-8-11-44-29-38-72-54(44)50)42-20-26-48(27-21-42)76-61(82)64(70,33-3-6-36-67)58(79)51-15-9-12-45-30-39-73-55(45)51;3-2(4,5)1(6)7/h7-30,37-39,52,71-73H,1-6,31-36,65-70H2,(H,74,80)(H,75,81)(H,76,82);(H,6,7)/t62-,63-,64-;/m0./s1.
What are the key properties of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid?
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1217.36 g/mol, XLogP of 8.89, 27 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-7-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-7-carbonyl)hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87971199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).