(3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one

C86H129IN6O14 — CID 160532917

IUPAC(3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one
SMILESC=C(CC(=O)OC)C(=O)OC.CC(C)CC(C)C[C@H](CN)CC(=O)O.CCCC(C)C[C@@H]1CNC(=O)C1.CCCC(C)C[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1.COC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1.C[C@@H](c1ccccc1)N1C[C@@H](CI)CC1=O.C[C@@H](c1ccccc1)N1C[C@@H](CO)CC1=O
InChIInChI=1S/C18H27NO.C14H17NO3.C13H16INO.C13H17NO2.C11H23NO2.C10H19NO.C7H10O4/c1-4-8-14(2)11-16-12-18(20)19(13-16)15(3)17-9-6-5-7-10-17;1-10(11-6-4-3-5-7-11)15-9-12(8-13(15)16)14(17)18-2;1-10(12-5-3-2-4-6-12)15-9-11(8-14)7-13(15)16;1-10(12-5-3-2-4-6-12)14-8-11(9-15)7-13(14)16;1-8(2)4-9(3)5-10(7-12)6-11(13)14;1-3-4-8(2)5-9-6-10(12)11-7-9;1-5(7(9)11-3)4-6(8)10-2/h5-7,9-10,14-16H,4,8,11-13H2,1-3H3;3-7,10,12H,8-9H2,1-2H3;2-6,10-11H,7-9H2,1H3;2-6,10-11,15H,7-9H2,1H3;8-10H,4-7,12H2,1-3H3,(H,13,14);8-9H,3-7H2,1-2H3,(H,11,12);1,4H2,2-3H3/t14?,15-,16-;10-,12-;10-,11+;10-,11-;9?,10-;8?,9-;/m000000./s1
InChIKeyQVTZWCBFIVOSFU-XHWUOCRNSA-N
MW1597.91 g/mol
LogP15.15
Rot. Bonds29

About (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one

(3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one (PubChem CID 160532917) has the molecular formula C86H129IN6O14 and a molecular weight of 1597.91 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one
PubChem CID160532917
Molecular FormulaC86H129IN6O14
Molecular Weight1597.91 g/mol
Exact Mass1596.86
IUPAC Name(3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one
SMILESC=C(CC(=O)OC)C(=O)OC.CC(C)CC(C)C[C@H](CN)CC(=O)O.CCCC(C)C[C@@H]1CNC(=O)C1.CCCC(C)C[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1.COC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1.C[C@@H](c1ccccc1)N1C[C@@H](CI)CC1=O.C[C@@H](c1ccccc1)N1C[C@@H](CO)CC1=O
InChIInChI=1S/C18H27NO.C14H17NO3.C13H16INO.C13H17NO2.C11H23NO2.C10H19NO.C7H10O4/c1-4-8-14(2)11-16-12-18(20)19(13-16)15(3)17-9-6-5-7-10-17;1-10(11-6-4-3-5-7-11)15-9-12(8-13(15)16)14(17)18-2;1-10(12-5-3-2-4-6-12)15-9-11(8-14)7-13(15)16;1-10(12-5-3-2-4-6-12)14-8-11(9-15)7-13(14)16;1-8(2)4-9(3)5-10(7-12)6-11(13)14;1-3-4-8(2)5-9-6-10(12)11-7-9;1-5(7(9)11-3)4-6(8)10-2/h5-7,9-10,14-16H,4,8,11-13H2,1-3H3;3-7,10,12H,8-9H2,1-2H3;2-6,10-11H,7-9H2,1H3;2-6,10-11,15H,7-9H2,1H3;8-10H,4-7,12H2,1-3H3,(H,13,14);8-9H,3-7H2,1-2H3,(H,11,12);1,4H2,2-3H3/t14?,15-,16-;10-,12-;10-,11+;10-,11-;9?,10-;8?,9-;/m000000./s1
InChIKeyQVTZWCBFIVOSFU-XHWUOCRNSA-N
XLogP15.15
TPSA272.79 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001597.91
LogP ≤ 515.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one (CID 160532917) is (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one is C=C(CC(=O)OC)C(=O)OC.CC(C)CC(C)C[C@H](CN)CC(=O)O.CCCC(C)C[C@@H]1CNC(=O)C1.CCCC(C)C[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1.COC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1.C[C@@H](c1ccccc1)N1C[C@@H](CI)CC1=O.C[C@@H](c1ccccc1)N1C[C@@H](CO)CC1=O.
What is the InChIKey of (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one?
The InChIKey is QVTZWCBFIVOSFU-XHWUOCRNSA-N. The full InChI is InChI=1S/C18H27NO.C14H17NO3.C13H16INO.C13H17NO2.C11H23NO2.C10H19NO.C7H10O4/c1-4-8-14(2)11-16-12-18(20)19(13-16)15(3)17-9-6-5-7-10-17;1-10(11-6-4-3-5-7-11)15-9-12(8-13(15)16)14(17)18-2;1-10(12-5-3-2-4-6-12)15-9-11(8-14)7-13(15)16;1-10(12-5-3-2-4-6-12)14-8-11(9-15)7-13(14)16;1-8(2)4-9(3)5-10(7-12)6-11(13)14;1-3-4-8(2)5-9-6-10(12)11-7-9;1-5(7(9)11-3)4-6(8)10-2/h5-7,9-10,14-16H,4,8,11-13H2,1-3H3;3-7,10,12H,8-9H2,1-2H3;2-6,10-11H,7-9H2,1H3;2-6,10-11,15H,7-9H2,1H3;8-10H,4-7,12H2,1-3H3,(H,13,14);8-9H,3-7H2,1-2H3,(H,11,12);1,4H2,2-3H3/t14?,15-,16-;10-,12-;10-,11+;10-,11-;9?,10-;8?,9-;/m000000./s1.
What are the key properties of (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one?
(3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one has a molecular weight of 1597.91 g/mol, XLogP of 15.15, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5,7-dimethyloctanoic acid;dimethyl 2-methylidenebutanedioate;(4S)-4-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;methyl (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;(4S)-4-(2-methylpentyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one;(4S)-4-(2-methylpentyl)pyrrolidin-2-one is sourced from PubChem (CID 160532917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).