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

C32H59N5O8 — CID 144997635

IUPAC2-[[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
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(C)C
InChIInChI=1S/C32H59N5O8/c1-12-21(6)29(36(9)26(39)17-33-32(43)28(19(2)3)35(8)20(4)5)24(44-10)16-25(38)37-15-13-14-23(37)30(45-11)22(7)31(42)34-18-27(40)41/h19-24,28-30H,12-18H2,1-11H3,(H,33,43)(H,34,42)(H,40,41)
InChIKeyRQESGEBYAISVTG-UHFFFAOYSA-N
MW641.85 g/mol
LogP1.59
Rot. Bonds19

About 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

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 (PubChem CID 144997635) has the molecular formula C32H59N5O8 and a molecular weight of 641.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID144997635
Molecular FormulaC32H59N5O8
Molecular Weight641.85 g/mol
Exact Mass641.44
IUPAC Name2-[[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
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(C)C
InChIInChI=1S/C32H59N5O8/c1-12-21(6)29(36(9)26(39)17-33-32(43)28(19(2)3)35(8)20(4)5)24(44-10)16-25(38)37-15-13-14-23(37)30(45-11)22(7)31(42)34-18-27(40)41/h19-24,28-30H,12-18H2,1-11H3,(H,33,43)(H,34,42)(H,40,41)
InChIKeyRQESGEBYAISVTG-UHFFFAOYSA-N
XLogP1.59
TPSA157.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.85
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 134553480
2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene
CID 171833940
2-[[3-[1-[4-[[2-[2-[6-[(2-bromoacetyl)amino]hexanoyl-(2-methylpentan-3-yl)amino]propanoylamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 155417993
2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane
CID 144647231
methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
CID 146647930
N-(2-hydroxyethyl)-3-[1-[4-[[2-[[3-hydroxy-2-(methylamino)butanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 170794576
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
2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene
CID 145068141
2-[[3-[1-[(3R)-4-[[2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoyl-methylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 156568558
N-[2-[[(5S)-3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 144592043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(C)C.
What is the InChIKey of 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?
The InChIKey is RQESGEBYAISVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N5O8/c1-12-21(6)29(36(9)26(39)17-33-32(43)28(19(2)3)35(8)20(4)5)24(44-10)16-25(38)37-15-13-14-23(37)30(45-11)22(7)31(42)34-18-27(40)41/h19-24,28-30H,12-18H2,1-11H3,(H,33,43)(H,34,42)(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 641.85 g/mol, XLogP of 1.59, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144997635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).