(2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide

C41H44Cl2F2N8O3 — CID 132918935

IUPAC(2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide
SMILESCC(c1c(Cl)cccc1Cl)n1nc(CN2CCCC2)c2ccc(NC(=O)N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@@H](CCN)C(=O)NCc3ccccc3)cc21
InChIInChI=1S/C41H44Cl2F2N8O3/c1-25(38-30(42)10-7-11-31(38)43)53-37-22-28(13-14-29(37)36(51-53)24-52-18-5-6-19-52)48-41(56)50-35(21-27-12-15-32(44)33(45)20-27)40(55)49-34(16-17-46)39(54)47-23-26-8-3-2-4-9-26/h2-4,7-15,20,22,25,34-35H,5-6,16-19,21,23-24,46H2,1H3,(H,47,54)(H,49,55)(H2,48,50,56)/t25?,34-,35-/m0/s1
InChIKeyUTDFKUSXHJOVII-RPTYVBAVSA-N
MW805.76 g/mol
LogP6.71
Rot. Bonds15

About (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide

(2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide (PubChem CID 132918935) has the molecular formula C41H44Cl2F2N8O3 and a molecular weight of 805.76 g/mol. Its IUPAC name is (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide
PubChem CID132918935
Molecular FormulaC41H44Cl2F2N8O3
Molecular Weight805.76 g/mol
Exact Mass804.29
IUPAC Name(2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide
SMILESCC(c1c(Cl)cccc1Cl)n1nc(CN2CCCC2)c2ccc(NC(=O)N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@@H](CCN)C(=O)NCc3ccccc3)cc21
InChIInChI=1S/C41H44Cl2F2N8O3/c1-25(38-30(42)10-7-11-31(38)43)53-37-22-28(13-14-29(37)36(51-53)24-52-18-5-6-19-52)48-41(56)50-35(21-27-12-15-32(44)33(45)20-27)40(55)49-34(16-17-46)39(54)47-23-26-8-3-2-4-9-26/h2-4,7-15,20,22,25,34-35H,5-6,16-19,21,23-24,46H2,1H3,(H,47,54)(H,49,55)(H2,48,50,56)/t25?,34-,35-/m0/s1
InChIKeyUTDFKUSXHJOVII-RPTYVBAVSA-N
XLogP6.71
TPSA146.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.76
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide?
The IUPAC name of (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide (CID 132918935) is (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide?
The canonical SMILES for (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide is CC(c1c(Cl)cccc1Cl)n1nc(CN2CCCC2)c2ccc(NC(=O)N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@@H](CCN)C(=O)NCc3ccccc3)cc21.
What is the InChIKey of (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide?
The InChIKey is UTDFKUSXHJOVII-RPTYVBAVSA-N. The full InChI is InChI=1S/C41H44Cl2F2N8O3/c1-25(38-30(42)10-7-11-31(38)43)53-37-22-28(13-14-29(37)36(51-53)24-52-18-5-6-19-52)48-41(56)50-35(21-27-12-15-32(44)33(45)20-27)40(55)49-34(16-17-46)39(54)47-23-26-8-3-2-4-9-26/h2-4,7-15,20,22,25,34-35H,5-6,16-19,21,23-24,46H2,1H3,(H,47,54)(H,49,55)(H2,48,50,56)/t25?,34-,35-/m0/s1.
What are the key properties of (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide?
(2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide has a molecular weight of 805.76 g/mol, XLogP of 6.71, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-N-benzyl-2-[[(2S)-2-[[1-[1-(2,6-dichlorophenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 132918935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).