N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C40H34F6N6O4S2 — CID 5328585

IUPACN-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESO=C(NCc1ccccc1)C(Cc1c(SSc2[nH]c3ccccc3c2CC(NC(=O)C(F)(F)F)C(=O)NCc2ccccc2)[nH]c2ccccc12)NC(=O)C(F)(F)F
InChIInChI=1S/C40H34F6N6O4S2/c41-39(42,43)37(55)51-31(33(53)47-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-29(25)49-35(27)57-58-36-28(26-16-8-10-18-30(26)50-36)20-32(52-38(56)40(44,45)46)34(54)48-22-24-13-5-2-6-14-24/h1-18,31-32,49-50H,19-22H2,(H,47,53)(H,48,54)(H,51,55)(H,52,56)
InChIKeyHPPRVVIEPVVPDV-UHFFFAOYSA-N
MW840.87 g/mol
LogP7.26
Rot. Bonds15

About N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 5328585) has the molecular formula C40H34F6N6O4S2 and a molecular weight of 840.87 g/mol. Its IUPAC name is N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID5328585
Molecular FormulaC40H34F6N6O4S2
Molecular Weight840.87 g/mol
Exact Mass840.20
IUPAC NameN-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESO=C(NCc1ccccc1)C(Cc1c(SSc2[nH]c3ccccc3c2CC(NC(=O)C(F)(F)F)C(=O)NCc2ccccc2)[nH]c2ccccc12)NC(=O)C(F)(F)F
InChIInChI=1S/C40H34F6N6O4S2/c41-39(42,43)37(55)51-31(33(53)47-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-29(25)49-35(27)57-58-36-28(26-16-8-10-18-30(26)50-36)20-32(52-38(56)40(44,45)46)34(54)48-22-24-13-5-2-6-14-24/h1-18,31-32,49-50H,19-22H2,(H,47,53)(H,48,54)(H,51,55)(H,52,56)
InChIKeyHPPRVVIEPVVPDV-UHFFFAOYSA-N
XLogP7.26
TPSA147.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 5328585) is N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is O=C(NCc1ccccc1)C(Cc1c(SSc2[nH]c3ccccc3c2CC(NC(=O)C(F)(F)F)C(=O)NCc2ccccc2)[nH]c2ccccc12)NC(=O)C(F)(F)F.
What is the InChIKey of N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is HPPRVVIEPVVPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F6N6O4S2/c41-39(42,43)37(55)51-31(33(53)47-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-29(25)49-35(27)57-58-36-28(26-16-8-10-18-30(26)50-36)20-32(52-38(56)40(44,45)46)34(54)48-22-24-13-5-2-6-14-24/h1-18,31-32,49-50H,19-22H2,(H,47,53)(H,48,54)(H,51,55)(H,52,56).
What are the key properties of N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 840.87 g/mol, XLogP of 7.26, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-[[3-[3-(benzylamino)-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 5328585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).