(2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid

C63H56F3N9O8S3 — CID 20779506

IUPAC(2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N[C@H](Cc1ccncc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](Cc3ccncc3)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@@H](Cc3ccncc3)NC(=O)Cc3ccsc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C61H55N9O6S3.C2HF3O2/c71-55(34-43-19-28-77-37-43)68-52(31-40-13-22-62-23-14-40)59(74)65-49-7-1-46(2-8-49)58(47-3-9-50(10-4-47)66-60(75)53(32-41-15-24-63-25-16-41)69-56(72)35-44-20-29-78-38-44)48-5-11-51(12-6-48)67-61(76)54(33-42-17-26-64-27-18-42)70-57(73)36-45-21-30-79-39-45;3-2(4,5)1(6)7/h1-30,37-39,52-54,58H,31-36H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73);(H,6,7)/t52-,53-,54-;/m1./s1
InChIKeyHRXUOJOPEYWFNY-MRGKIGBQSA-N
MW1220.39 g/mol
LogP9.60
Rot. Bonds24

About (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid

(2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 20779506) has the molecular formula C63H56F3N9O8S3 and a molecular weight of 1220.39 g/mol. Its IUPAC name is (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid
PubChem CID20779506
Molecular FormulaC63H56F3N9O8S3
Molecular Weight1220.39 g/mol
Exact Mass1219.34
IUPAC Name(2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N[C@H](Cc1ccncc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](Cc3ccncc3)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@@H](Cc3ccncc3)NC(=O)Cc3ccsc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C61H55N9O6S3.C2HF3O2/c71-55(34-43-19-28-77-37-43)68-52(31-40-13-22-62-23-14-40)59(74)65-49-7-1-46(2-8-49)58(47-3-9-50(10-4-47)66-60(75)53(32-41-15-24-63-25-16-41)69-56(72)35-44-20-29-78-38-44)48-5-11-51(12-6-48)67-61(76)54(33-42-17-26-64-27-18-42)70-57(73)36-45-21-30-79-39-45;3-2(4,5)1(6)7/h1-30,37-39,52-54,58H,31-36H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73);(H,6,7)/t52-,53-,54-;/m1./s1
InChIKeyHRXUOJOPEYWFNY-MRGKIGBQSA-N
XLogP9.60
TPSA250.57 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001220.39
LogP ≤ 59.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid (CID 20779506) is (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid is O=C(Cc1ccsc1)N[C@H](Cc1ccncc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](Cc3ccncc3)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@@H](Cc3ccncc3)NC(=O)Cc3ccsc3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HRXUOJOPEYWFNY-MRGKIGBQSA-N. The full InChI is InChI=1S/C61H55N9O6S3.C2HF3O2/c71-55(34-43-19-28-77-37-43)68-52(31-40-13-22-62-23-14-40)59(74)65-49-7-1-46(2-8-49)58(47-3-9-50(10-4-47)66-60(75)53(32-41-15-24-63-25-16-41)69-56(72)35-44-20-29-78-38-44)48-5-11-51(12-6-48)67-61(76)54(33-42-17-26-64-27-18-42)70-57(73)36-45-21-30-79-39-45;3-2(4,5)1(6)7/h1-30,37-39,52-54,58H,31-36H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73);(H,6,7)/t52-,53-,54-;/m1./s1.
What are the key properties of (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid?
(2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1220.39 g/mol, XLogP of 9.60, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[bis[4-[[(2R)-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-pyridin-4-yl-2-[(2-thiophen-3-ylacetyl)amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20779506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).