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

C27H49N5O8 — CID 170794542

IUPAC3-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
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCCO)OC)N(C)C(=O)CNC(=O)C1NCC1O
InChIInChI=1S/C27H49N5O8/c1-7-16(2)24(31(4)22(36)15-30-27(38)23-19(34)14-29-23)20(39-5)13-21(35)32-11-8-9-18(32)25(40-6)17(3)26(37)28-10-12-33/h16-20,23-25,29,33-34H,7-15H2,1-6H3,(H,28,37)(H,30,38)
InChIKeyDOMCCSTUUSFUON-UHFFFAOYSA-N
MW571.72 g/mol
LogP-1.54
Rot. Bonds16

About 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

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 (PubChem CID 170794542) has the molecular formula C27H49N5O8 and a molecular weight of 571.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID170794542
Molecular FormulaC27H49N5O8
Molecular Weight571.72 g/mol
Exact Mass571.36
IUPAC Name3-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
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCCO)OC)N(C)C(=O)CNC(=O)C1NCC1O
InChIInChI=1S/C27H49N5O8/c1-7-16(2)24(31(4)22(36)15-30-27(38)23-19(34)14-29-23)20(39-5)13-21(35)32-11-8-9-18(32)25(40-6)17(3)26(37)28-10-12-33/h16-20,23-25,29,33-34H,7-15H2,1-6H3,(H,28,37)(H,30,38)
InChIKeyDOMCCSTUUSFUON-UHFFFAOYSA-N
XLogP-1.54
TPSA169.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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
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
N-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144871341
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
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
N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(pyrimidin-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155417990
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCCO)OC)N(C)C(=O)CNC(=O)C1NCC1O.
What is the InChIKey of 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?
The InChIKey is DOMCCSTUUSFUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N5O8/c1-7-16(2)24(31(4)22(36)15-30-27(38)23-19(34)14-29-23)20(39-5)13-21(35)32-11-8-9-18(32)25(40-6)17(3)26(37)28-10-12-33/h16-20,23-25,29,33-34H,7-15H2,1-6H3,(H,28,37)(H,30,38).
What are the key properties of 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?
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 has a molecular weight of 571.72 g/mol, XLogP of -1.54, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170794542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).