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

C35H57N3O7 — CID 137446036

IUPACmethyl 2-[[3-methoxy-3-[1-[(5S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylbutanoate
SMILESCC[C@H](C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C(=O)OC)C(C)c1ccccc1)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C35H57N3O7/c1-11-23(4)32(37(7)29(39)20-22(2)3)28(43-8)21-30(40)38-19-15-18-27(38)33(44-9)25(6)34(41)36-31(35(42)45-10)24(5)26-16-13-12-14-17-26/h12-14,16-17,22-25,27-28,31-33H,11,15,18-21H2,1-10H3,(H,36,41)/t23-,24?,25?,27?,28?,31?,32?,33?/m0/s1
InChIKeyPIDUGXAYUQNVRN-MNAYCQSDSA-N
MW631.86 g/mol
LogP4.41
Rot. Bonds17

About 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

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 (PubChem CID 137446036) has the molecular formula C35H57N3O7 and a molecular weight of 631.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[[3-methoxy-3-[1-[(5S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylbutanoate
PubChem CID137446036
Molecular FormulaC35H57N3O7
Molecular Weight631.86 g/mol
Exact Mass631.42
IUPAC Namemethyl 2-[[3-methoxy-3-[1-[(5S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylbutanoate
SMILESCC[C@H](C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C(=O)OC)C(C)c1ccccc1)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C35H57N3O7/c1-11-23(4)32(37(7)29(39)20-22(2)3)28(43-8)21-30(40)38-19-15-18-27(38)33(44-9)25(6)34(41)36-31(35(42)45-10)24(5)26-16-13-12-14-17-26/h12-14,16-17,22-25,27-28,31-33H,11,15,18-21H2,1-10H3,(H,36,41)/t23-,24?,25?,27?,28?,31?,32?,33?/m0/s1
InChIKeyPIDUGXAYUQNVRN-MNAYCQSDSA-N
XLogP4.41
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.86
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 130462393
methyl 2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 146360193
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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S,2R)-1-phenyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-3-en-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 164901964
2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 176965825

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C(=O)OC)C(C)c1ccccc1)OC)N(C)C(=O)CC(C)C.
What is the InChIKey of 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?
The InChIKey is PIDUGXAYUQNVRN-MNAYCQSDSA-N. The full InChI is InChI=1S/C35H57N3O7/c1-11-23(4)32(37(7)29(39)20-22(2)3)28(43-8)21-30(40)38-19-15-18-27(38)33(44-9)25(6)34(41)36-31(35(42)45-10)24(5)26-16-13-12-14-17-26/h12-14,16-17,22-25,27-28,31-33H,11,15,18-21H2,1-10H3,(H,36,41)/t23-,24?,25?,27?,28?,31?,32?,33?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 631.86 g/mol, XLogP of 4.41, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137446036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).