N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide

C45H63N7O4S2 — CID 58732279

IUPACN-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)C4CCNCC4)c3SCCN)c2)c(SCCN)c(NC(=O)C2CCNCC2)c1
InChIInChI=1S/C45H63N7O4S2/c1-44(2,3)33-23-32(39(57-20-14-46)35(25-33)50-41(54)28-10-16-48-17-11-28)24-38(53)30-8-7-9-31(22-30)43(56)52-37-27-34(45(4,5)6)26-36(40(37)58-21-15-47)51-42(55)29-12-18-49-19-13-29/h7-9,22-23,25-29,48-49H,10-21,24,46-47H2,1-6H3,(H,50,54)(H,51,55)(H,52,56)
InChIKeyWXDLHQBDLXITRK-UHFFFAOYSA-N
MW830.18 g/mol
LogP6.94
Rot. Bonds15

About N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide

N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide (PubChem CID 58732279) has the molecular formula C45H63N7O4S2 and a molecular weight of 830.18 g/mol. Its IUPAC name is N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide
PubChem CID58732279
Molecular FormulaC45H63N7O4S2
Molecular Weight830.18 g/mol
Exact Mass829.44
IUPAC NameN-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)C4CCNCC4)c3SCCN)c2)c(SCCN)c(NC(=O)C2CCNCC2)c1
InChIInChI=1S/C45H63N7O4S2/c1-44(2,3)33-23-32(39(57-20-14-46)35(25-33)50-41(54)28-10-16-48-17-11-28)24-38(53)30-8-7-9-31(22-30)43(56)52-37-27-34(45(4,5)6)26-36(40(37)58-21-15-47)51-42(55)29-12-18-49-19-13-29/h7-9,22-23,25-29,48-49H,10-21,24,46-47H2,1-6H3,(H,50,54)(H,51,55)(H,52,56)
InChIKeyWXDLHQBDLXITRK-UHFFFAOYSA-N
XLogP6.94
TPSA180.47 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.18
LogP ≤ 56.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide (CID 58732279) is N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide is CC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)C4CCNCC4)c3SCCN)c2)c(SCCN)c(NC(=O)C2CCNCC2)c1.
What is the InChIKey of N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide?
The InChIKey is WXDLHQBDLXITRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N7O4S2/c1-44(2,3)33-23-32(39(57-20-14-46)35(25-33)50-41(54)28-10-16-48-17-11-28)24-38(53)30-8-7-9-31(22-30)43(56)52-37-27-34(45(4,5)6)26-36(40(37)58-21-15-47)51-42(55)29-12-18-49-19-13-29/h7-9,22-23,25-29,48-49H,10-21,24,46-47H2,1-6H3,(H,50,54)(H,51,55)(H,52,56).
What are the key properties of N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide?
N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide has a molecular weight of 830.18 g/mol, XLogP of 6.94, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylsulfanyl)-3-[2-[3-[[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(piperidine-4-carbonylamino)phenyl]carbamoyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]piperidine-4-carboxamide is sourced from PubChem (CID 58732279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).