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

C33H55N3O6 — CID 164901954

IUPACN-[(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
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC[C@@H](OC)c1ccccc1)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C33H55N3O6/c1-10-23(4)31(35(6)29(37)19-22(2)3)27(40-7)20-30(38)36-18-14-17-26(36)32(42-9)24(5)33(39)34-21-28(41-8)25-15-12-11-13-16-25/h11-13,15-16,22-24,26-28,31-32H,10,14,17-21H2,1-9H3,(H,34,39)/t23-,24?,26-,27+,28+,31?,32?/m0/s1
InChIKeyHLCZPRIATSAMLU-QJVNGCMLSA-N
MW589.82 g/mol
LogP4.46
Rot. Bonds17

About 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

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 (PubChem CID 164901954) has the molecular formula C33H55N3O6 and a molecular weight of 589.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID164901954
Molecular FormulaC33H55N3O6
Molecular Weight589.82 g/mol
Exact Mass589.41
IUPAC NameN-[(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
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC[C@@H](OC)c1ccccc1)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C33H55N3O6/c1-10-23(4)31(35(6)29(37)19-22(2)3)27(40-7)20-30(38)36-18-14-17-26(36)32(42-9)24(5)33(39)34-21-28(41-8)25-15-12-11-13-16-25/h11-13,15-16,22-24,26-28,31-32H,10,14,17-21H2,1-9H3,(H,34,39)/t23-,24?,26-,27+,28+,31?,32?/m0/s1
InChIKeyHLCZPRIATSAMLU-QJVNGCMLSA-N
XLogP4.46
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.82
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(2S)-3,5-dihydroxyoxane-2-carboxylic acid;N-[3-methoxy-1-[(2S)-2-[1-methoxy-3-[(2-methoxy-2-phenylethyl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 164901937
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-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 177180980
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-nitroso-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 88950514
3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
CID 144736683
N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide
CID 139379148
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC[C@@H](OC)c1ccccc1)OC)N(C)C(=O)CC(C)C.
What is the InChIKey of 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?
The InChIKey is HLCZPRIATSAMLU-QJVNGCMLSA-N. The full InChI is InChI=1S/C33H55N3O6/c1-10-23(4)31(35(6)29(37)19-22(2)3)27(40-7)20-30(38)36-18-14-17-26(36)32(42-9)24(5)33(39)34-21-28(41-8)25-15-12-11-13-16-25/h11-13,15-16,22-24,26-28,31-32H,10,14,17-21H2,1-9H3,(H,34,39)/t23-,24?,26-,27+,28+,31?,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 589.82 g/mol, XLogP of 4.46, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164901954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).