2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide

C37H50F2N6O5 — CID 166951393

IUPAC2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C37H50F2N6O5/c1-23(2)33(43-31(47)19-40)36(50)42-24(3)35(49)41-15-10-16-45(32(48)22-46)34(37(4,5)6)30-17-26(28-18-27(38)13-14-29(28)39)21-44(30)20-25-11-8-7-9-12-25/h7-9,11-14,17-18,21,23-24,33-34,46H,10,15-16,19-20,22,40H2,1-6H3,(H,41,49)(H,42,50)(H,43,47)/t24-,33?,34-/m0/s1
InChIKeyXNCJTEDSDIUKBX-WGCFVVQSSA-N
MW696.84 g/mol
LogP3.50
Rot. Bonds16

About 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide

2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 166951393) has the molecular formula C37H50F2N6O5 and a molecular weight of 696.84 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID166951393
Molecular FormulaC37H50F2N6O5
Molecular Weight696.84 g/mol
Exact Mass696.38
IUPAC Name2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C37H50F2N6O5/c1-23(2)33(43-31(47)19-40)36(50)42-24(3)35(49)41-15-10-16-45(32(48)22-46)34(37(4,5)6)30-17-26(28-18-27(38)13-14-29(28)39)21-44(30)20-25-11-8-7-9-12-25/h7-9,11-14,17-18,21,23-24,33-34,46H,10,15-16,19-20,22,40H2,1-6H3,(H,41,49)(H,42,50)(H,43,47)/t24-,33?,34-/m0/s1
InChIKeyXNCJTEDSDIUKBX-WGCFVVQSSA-N
XLogP3.50
TPSA158.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.84
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 166951393) is 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide is CC(C)C(NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is XNCJTEDSDIUKBX-WGCFVVQSSA-N. The full InChI is InChI=1S/C37H50F2N6O5/c1-23(2)33(43-31(47)19-40)36(50)42-24(3)35(49)41-15-10-16-45(32(48)22-46)34(37(4,5)6)30-17-26(28-18-27(38)13-14-29(28)39)21-44(30)20-25-11-8-7-9-12-25/h7-9,11-14,17-18,21,23-24,33-34,46H,10,15-16,19-20,22,40H2,1-6H3,(H,41,49)(H,42,50)(H,43,47)/t24-,33?,34-/m0/s1.
What are the key properties of 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide?
2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 696.84 g/mol, XLogP of 3.50, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 166951393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).