2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid

C29H51N5O9 — CID 139439735

IUPAC2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(=O)NCC(=O)NCC(=O)O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C29H51N5O9/c1-9-18(4)26(33(6)23(36)13-17(2)3)21(42-7)14-24(37)34-12-10-11-20(34)27(43-8)19(5)28(40)32-29(41)31-15-22(35)30-16-25(38)39/h17-21,26-27H,9-16H2,1-8H3,(H,30,35)(H,38,39)(H2,31,32,40,41)
InChIKeyJIFFAWODOLDFKL-UHFFFAOYSA-N
MW613.75 g/mol
LogP0.98
Rot. Bonds17

About 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid

2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid (PubChem CID 139439735) has the molecular formula C29H51N5O9 and a molecular weight of 613.75 g/mol. Its IUPAC name is 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid
PubChem CID139439735
Molecular FormulaC29H51N5O9
Molecular Weight613.75 g/mol
Exact Mass613.37
IUPAC Name2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(=O)NCC(=O)NCC(=O)O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C29H51N5O9/c1-9-18(4)26(33(6)23(36)13-17(2)3)21(42-7)14-24(37)34-12-10-11-20(34)27(43-8)19(5)28(40)32-29(41)31-15-22(35)30-16-25(38)39/h17-21,26-27H,9-16H2,1-8H3,(H,30,35)(H,38,39)(H2,31,32,40,41)
InChIKeyJIFFAWODOLDFKL-UHFFFAOYSA-N
XLogP0.98
TPSA183.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.75
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-aminobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 155206919
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetic acid
CID 144997635
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate
CID 134548829
2-[[(3R)-3-methoxy-3-[1-[(5S)-3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetic acid
CID 167036889
N-[(3R,5S)-3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S)-2-methoxy-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 164901954
N-[(3R,4S,5S)-1-[(2S)-2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 156544716
N-[(3R,5S)-1-[(2S)-2-[(2R)-3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 174253820
N-[(5S)-1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166805996
N-[(4S,5S)-1-[(2S)-2-[(2R)-3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134408401
methyl 2-[[3-methoxy-3-[1-[(5S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylbutanoate
CID 137446036
N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[[(2S,3E)-2-methoxy-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 164901951

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid (CID 139439735) is 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(=O)NCC(=O)NCC(=O)O)OC)N(C)C(=O)CC(C)C.
What is the InChIKey of 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid?
The InChIKey is JIFFAWODOLDFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N5O9/c1-9-18(4)26(33(6)23(36)13-17(2)3)21(42-7)14-24(37)34-12-10-11-20(34)27(43-8)19(5)28(40)32-29(41)31-15-22(35)30-16-25(38)39/h17-21,26-27H,9-16H2,1-8H3,(H,30,35)(H,38,39)(H2,31,32,40,41).
What are the key properties of 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid?
2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid has a molecular weight of 613.75 g/mol, XLogP of 0.98, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 139439735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).