(2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C35H70N4O6 — CID 144755317

IUPAC(2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCC(C)[C@@H](COCN)N(C)C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C26H48N2O5.C9H22N2O/c1-10-18(4)25(27(7)23(30)15-17(2)3)22(32-8)16-24(31)28-14-12-11-13-21(28)26(33-9)19(5)20(6)29;1-5-8(2)9(11(3)4)6-12-7-10/h17-19,21-22,25-26H,10-16H2,1-9H3;8-9H,5-7,10H2,1-4H3/t18?,19-,21-,22+,25-,26+;8?,9-/m01/s1
InChIKeyULRWLDRSNPQWBV-QLGZINISSA-N
MW642.97 g/mol
LogP4.83
Rot. Bonds19

About (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 144755317) has the molecular formula C35H70N4O6 and a molecular weight of 642.97 g/mol. Its IUPAC name is (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID144755317
Molecular FormulaC35H70N4O6
Molecular Weight642.97 g/mol
Exact Mass642.53
IUPAC Name(2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCC(C)[C@@H](COCN)N(C)C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C26H48N2O5.C9H22N2O/c1-10-18(4)25(27(7)23(30)15-17(2)3)22(32-8)16-24(31)28-14-12-11-13-21(28)26(33-9)19(5)20(6)29;1-5-8(2)9(11(3)4)6-12-7-10/h17-19,21-22,25-26H,10-16H2,1-9H3;8-9H,5-7,10H2,1-4H3/t18?,19-,21-,22+,25-,26+;8?,9-/m01/s1
InChIKeyULRWLDRSNPQWBV-QLGZINISSA-N
XLogP4.83
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.97
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide with MolForge

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Related Compounds

3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
(2S)-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,2,3-trimethylbutanamide
CID 146253583
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
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-azidobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 122541119
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
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
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
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-[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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 144755317) is (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)[C@@H](COCN)N(C)C.CCC(C)[C@@H]([C@@H](CC(=O)N1CCCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC)N(C)C(=O)CC(C)C.
What is the InChIKey of (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is ULRWLDRSNPQWBV-QLGZINISSA-N. The full InChI is InChI=1S/C26H48N2O5.C9H22N2O/c1-10-18(4)25(27(7)23(30)15-17(2)3)22(32-8)16-24(31)28-14-12-11-13-21(28)26(33-9)19(5)20(6)29;1-5-8(2)9(11(3)4)6-12-7-10/h17-19,21-22,25-26H,10-16H2,1-9H3;8-9H,5-7,10H2,1-4H3/t18?,19-,21-,22+,25-,26+;8?,9-/m01/s1.
What are the key properties of (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
(2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 642.97 g/mol, XLogP of 4.83, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(aminomethoxy)-N,N,3-trimethylpentan-2-amine;N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 144755317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).