N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C66H71F3N12O8 — CID 87971197

IUPACN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@@H](NC(=O)c1cccc2cc[nH]c12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4cc[nH]c34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4cc[nH]c34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C64H70N12O6.C2HF3O2/c65-34-4-1-16-52(74-59(77)49-13-7-10-43-31-37-68-56(43)49)62(80)71-46-25-19-40(20-26-46)55(41-21-27-47(28-22-41)72-63(81)53(17-2-5-35-66)75-60(78)50-14-8-11-44-32-38-69-57(44)50)42-23-29-48(30-24-42)73-64(82)54(18-3-6-36-67)76-61(79)51-15-9-12-45-33-39-70-58(45)51;3-2(4,5)1(6)7/h7-15,19-33,37-39,52-55,68-70H,1-6,16-18,34-36,65-67H2,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79);(H,6,7)/t52-,53-,54-;/m1./s1
InChIKeyVBTHIYNMXWDWBM-MRGKIGBQSA-N
MW1217.36 g/mol
LogP9.54
Rot. Bonds27

About N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87971197) has the molecular formula C66H71F3N12O8 and a molecular weight of 1217.36 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87971197
Molecular FormulaC66H71F3N12O8
Molecular Weight1217.36 g/mol
Exact Mass1216.55
IUPAC NameN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@@H](NC(=O)c1cccc2cc[nH]c12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4cc[nH]c34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4cc[nH]c34)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C64H70N12O6.C2HF3O2/c65-34-4-1-16-52(74-59(77)49-13-7-10-43-31-37-68-56(43)49)62(80)71-46-25-19-40(20-26-46)55(41-21-27-47(28-22-41)72-63(81)53(17-2-5-35-66)75-60(78)50-14-8-11-44-32-38-69-57(44)50)42-23-29-48(30-24-42)73-64(82)54(18-3-6-36-67)76-61(79)51-15-9-12-45-33-39-70-58(45)51;3-2(4,5)1(6)7/h7-15,19-33,37-39,52-55,68-70H,1-6,16-18,34-36,65-67H2,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79);(H,6,7)/t52-,53-,54-;/m1./s1
InChIKeyVBTHIYNMXWDWBM-MRGKIGBQSA-N
XLogP9.54
TPSA337.33 Ų
H-Bond Donors13
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.36
LogP ≤ 59.54
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 N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 87971197) is N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is NCCCC[C@@H](NC(=O)c1cccc2cc[nH]c12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4cc[nH]c34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4cc[nH]c34)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VBTHIYNMXWDWBM-MRGKIGBQSA-N. The full InChI is InChI=1S/C64H70N12O6.C2HF3O2/c65-34-4-1-16-52(74-59(77)49-13-7-10-43-31-37-68-56(43)49)62(80)71-46-25-19-40(20-26-46)55(41-21-27-47(28-22-41)72-63(81)53(17-2-5-35-66)75-60(78)50-14-8-11-44-32-38-69-57(44)50)42-23-29-48(30-24-42)73-64(82)54(18-3-6-36-67)76-61(79)51-15-9-12-45-33-39-70-58(45)51;3-2(4,5)1(6)7/h7-15,19-33,37-39,52-55,68-70H,1-6,16-18,34-36,65-67H2,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79);(H,6,7)/t52-,53-,54-;/m1./s1.
What are the key properties of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1217.36 g/mol, XLogP of 9.54, 27 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-7-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87971197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).