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

C28H51N5O8 — CID 167036889

IUPAC2-[[(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
SMILESCC[C@H](C)C(C(CC(=O)N1CCCC1[C@H](OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C)(C)NC
InChIInChI=1S/C28H51N5O8/c1-10-17(2)24(32(7)22(35)15-31-27(39)28(4,5)29-6)20(40-8)14-21(34)33-13-11-12-19(33)25(41-9)18(3)26(38)30-16-23(36)37/h17-20,24-25,29H,10-16H2,1-9H3,(H,30,38)(H,31,39)(H,36,37)/t17-,18?,19?,20?,24?,25+/m0/s1
InChIKeyWWEPESLGCSDGHY-UDUITCOKSA-N
MW585.74 g/mol
LogP0.22
Rot. Bonds17

About 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

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 (PubChem CID 167036889) has the molecular formula C28H51N5O8 and a molecular weight of 585.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID167036889
Molecular FormulaC28H51N5O8
Molecular Weight585.74 g/mol
Exact Mass585.37
IUPAC Name2-[[(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
SMILESCC[C@H](C)C(C(CC(=O)N1CCCC1[C@H](OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C)(C)NC
InChIInChI=1S/C28H51N5O8/c1-10-17(2)24(32(7)22(35)15-31-27(39)28(4,5)29-6)20(40-8)14-21(34)33-13-11-12-19(33)25(41-9)18(3)26(38)30-16-23(36)37/h17-20,24-25,29H,10-16H2,1-9H3,(H,30,38)(H,31,39)(H,36,37)/t17-,18?,19?,20?,24?,25+/m0/s1
InChIKeyWWEPESLGCSDGHY-UDUITCOKSA-N
XLogP0.22
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.74
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-[[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
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-[[(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
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
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
methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 137465355
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
3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 146415508
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
tert-butyl 2-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(2-methoxy-2-oxoethyl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 123476608

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)C(C(CC(=O)N1CCCC1[C@H](OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C(C)(C)NC.
What is the InChIKey of 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?
The InChIKey is WWEPESLGCSDGHY-UDUITCOKSA-N. The full InChI is InChI=1S/C28H51N5O8/c1-10-17(2)24(32(7)22(35)15-31-27(39)28(4,5)29-6)20(40-8)14-21(34)33-13-11-12-19(33)25(41-9)18(3)26(38)30-16-23(36)37/h17-20,24-25,29H,10-16H2,1-9H3,(H,30,38)(H,31,39)(H,36,37)/t17-,18?,19?,20?,24?,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 585.74 g/mol, XLogP of 0.22, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167036889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).