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

C32H45N5O7 — CID 16756622

IUPAC(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCOc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIInChI=1S/C32H45N5O7/c1-19-10-20(2)29(21(3)11-19)30(40)36-25(31(41)42)16-35-27(38)18-44-24-12-22(37(17-24)28(39)14-32(4,5)6)15-34-26-13-23(43-7)8-9-33-26/h8-11,13,22,24-25H,12,14-18H2,1-7H3,(H,33,34)(H,35,38)(H,36,40)(H,41,42)/t22-,24+,25-/m0/s1
InChIKeyZWFUXTUZVCZUMC-CAOCKLPOSA-N
MW611.74 g/mol
LogP2.85
Rot. Bonds13

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

(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 16756622) has the molecular formula C32H45N5O7 and a molecular weight of 611.74 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID16756622
Molecular FormulaC32H45N5O7
Molecular Weight611.74 g/mol
Exact Mass611.33
IUPAC Name(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCOc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIInChI=1S/C32H45N5O7/c1-19-10-20(2)29(21(3)11-19)30(40)36-25(31(41)42)16-35-27(38)18-44-24-12-22(37(17-24)28(39)14-32(4,5)6)15-34-26-13-23(43-7)8-9-33-26/h8-11,13,22,24-25H,12,14-18H2,1-7H3,(H,33,34)(H,35,38)(H,36,40)(H,41,42)/t22-,24+,25-/m0/s1
InChIKeyZWFUXTUZVCZUMC-CAOCKLPOSA-N
XLogP2.85
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]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-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 16756622) is (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is ZWFUXTUZVCZUMC-CAOCKLPOSA-N. The full InChI is InChI=1S/C32H45N5O7/c1-19-10-20(2)29(21(3)11-19)30(40)36-25(31(41)42)16-35-27(38)18-44-24-12-22(37(17-24)28(39)14-32(4,5)6)15-34-26-13-23(43-7)8-9-33-26/h8-11,13,22,24-25H,12,14-18H2,1-7H3,(H,33,34)(H,35,38)(H,36,40)(H,41,42)/t22-,24+,25-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 611.74 g/mol, XLogP of 2.85, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-1-(3,3-dimethylbutanoyl)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 16756622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).