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(2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C31H43N5O6 — CID 46226894

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@H]2C[C@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIInChI=1S/C31H43N5O6/c1-19-11-20(2)28(21(3)12-19)29(39)35-24(30(40)41)16-34-26(37)18-42-23-13-22(15-33-25-9-7-8-10-32-25)36(17-23)27(38)14-31(4,5)6/h7-12,22-24H,13-18H2,1-6H3,(H,32,33)(H,34,37)(H,35,39)(H,40,41)/t22-,23+,24+/m1/s1
InChIKeyAZJYXUVHLYXCJY-SGNDLWITSA-N
MW581.71 g/mol
LogP2.84
Rot. Bonds12

About (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

(2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 46226894) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID46226894
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC Name(2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@H]2C[C@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIInChI=1S/C31H43N5O6/c1-19-11-20(2)28(21(3)12-19)29(39)35-24(30(40)41)16-34-26(37)18-42-23-13-22(15-33-25-9-7-8-10-32-25)36(17-23)27(38)14-31(4,5)6/h7-12,22-24H,13-18H2,1-6H3,(H,32,33)(H,34,37)(H,35,39)(H,40,41)/t22-,23+,24+/m1/s1
InChIKeyAZJYXUVHLYXCJY-SGNDLWITSA-N
XLogP2.84
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 46226894) is (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@H]2C[C@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is AZJYXUVHLYXCJY-SGNDLWITSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-19-11-20(2)28(21(3)12-19)29(39)35-24(30(40)41)16-34-26(37)18-42-23-13-22(15-33-25-9-7-8-10-32-25)36(17-23)27(38)14-31(4,5)6/h7-12,22-24H,13-18H2,1-6H3,(H,32,33)(H,34,37)(H,35,39)(H,40,41)/t22-,23+,24+/m1/s1.
What are the key properties of (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
(2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 581.71 g/mol, XLogP of 2.84, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3S,5R)-1-(3,3-dimethylbutanoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 46226894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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