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

C28H53N5O8 — CID 170794576

IUPACN-(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
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCCO)OC)N(C)C(=O)CNC(=O)C(NC)C(C)O
InChIInChI=1S/C28H53N5O8/c1-9-17(2)25(32(6)23(37)16-31-28(39)24(29-5)19(4)35)21(40-7)15-22(36)33-13-10-11-20(33)26(41-8)18(3)27(38)30-12-14-34/h17-21,24-26,29,34-35H,9-16H2,1-8H3,(H,30,38)(H,31,39)
InChIKeyKXIXAZYVJZBAEM-UHFFFAOYSA-N
MW587.76 g/mol
LogP-0.90
Rot. Bonds18

About 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

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 (PubChem CID 170794576) has the molecular formula C28H53N5O8 and a molecular weight of 587.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID170794576
Molecular FormulaC28H53N5O8
Molecular Weight587.76 g/mol
Exact Mass587.39
IUPAC NameN-(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
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCCO)OC)N(C)C(=O)CNC(=O)C(NC)C(C)O
InChIInChI=1S/C28H53N5O8/c1-9-17(2)25(32(6)23(37)16-31-28(39)24(29-5)19(4)35)21(40-7)15-22(36)33-13-10-11-20(33)26(41-8)18(3)27(38)30-12-14-34/h17-21,24-26,29,34-35H,9-16H2,1-8H3,(H,30,38)(H,31,39)
InChIKeyKXIXAZYVJZBAEM-UHFFFAOYSA-N
XLogP-0.90
TPSA169.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.76
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

3-hydroxy-N-[2-[[1-[2-[3-(2-hydroxyethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]azetidine-2-carboxamide
CID 170794542
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
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-[[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-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propan-1-ol
CID 145284962
(4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol
CID 145284942
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-[[1-[2-[3-(benzylsulfanylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 145041783
N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 167113960
N-[1-[[1-[2-[3-[2-(2-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 123387801
N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 126624498

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCCO)OC)N(C)C(=O)CNC(=O)C(NC)C(C)O.
What is the InChIKey of 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?
The InChIKey is KXIXAZYVJZBAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N5O8/c1-9-17(2)25(32(6)23(37)16-31-28(39)24(29-5)19(4)35)21(40-7)15-22(36)33-13-10-11-20(33)26(41-8)18(3)27(38)30-12-14-34/h17-21,24-26,29,34-35H,9-16H2,1-8H3,(H,30,38)(H,31,39).
What are the key properties of 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?
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 has a molecular weight of 587.76 g/mol, XLogP of -0.90, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170794576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).