(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

C72H95N7O12 — CID 160693547

IUPAC(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12)C(C)C.CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(OCc3ccccc3)cc12)C(C)C.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12
InChIInChI=1S/C29H36N2O4.C22H30N2O4.C21H29N3O4/c1-19(2)27(30-28(32)20(3)4)29(33)31-14-8-11-23(31)15-22-18-35-26-13-12-24(16-25(22)26)34-17-21-9-6-5-7-10-21;1-13(2)20(23-21(26)14(3)4)22(27)24-9-5-6-16(24)10-15-12-28-19-8-7-17(25)11-18(15)19;1-12(2)19(23-20(26)13(3)22)21(27)24-8-4-5-15(24)9-14-11-28-18-7-6-16(25)10-17(14)18/h5-7,9-10,12-13,16,18-20,23,27H,8,11,14-15,17H2,1-4H3,(H,30,32);7-8,11-14,16,20,25H,5-6,9-10H2,1-4H3,(H,23,26);6-7,10-13,15,19,25H,4-5,8-9,22H2,1-3H3,(H,23,26)/t23-,27-;16-,20-;13-,15-,19-/m000/s1
InChIKeyRPSHIFDQLXGHRQ-BLRLTHGSSA-N
MW1250.59 g/mol
LogP10.97
Rot. Bonds21

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (PubChem CID 160693547) has the molecular formula C72H95N7O12 and a molecular weight of 1250.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
PubChem CID160693547
Molecular FormulaC72H95N7O12
Molecular Weight1250.59 g/mol
Exact Mass1249.70
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12)C(C)C.CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(OCc3ccccc3)cc12)C(C)C.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12
InChIInChI=1S/C29H36N2O4.C22H30N2O4.C21H29N3O4/c1-19(2)27(30-28(32)20(3)4)29(33)31-14-8-11-23(31)15-22-18-35-26-13-12-24(16-25(22)26)34-17-21-9-6-5-7-10-21;1-13(2)20(23-21(26)14(3)4)22(27)24-9-5-6-16(24)10-15-12-28-19-8-7-17(25)11-18(15)19;1-12(2)19(23-20(26)13(3)22)21(27)24-8-4-5-15(24)9-14-11-28-18-7-6-16(25)10-17(14)18/h5-7,9-10,12-13,16,18-20,23,27H,8,11,14-15,17H2,1-4H3,(H,30,32);7-8,11-14,16,20,25H,5-6,9-10H2,1-4H3,(H,23,26);6-7,10-13,15,19,25H,4-5,8-9,22H2,1-3H3,(H,23,26)/t23-,27-;16-,20-;13-,15-,19-/m000/s1
InChIKeyRPSHIFDQLXGHRQ-BLRLTHGSSA-N
XLogP10.97
TPSA263.36 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001250.59
LogP ≤ 510.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (CID 160693547) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12)C(C)C.CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(OCc3ccccc3)cc12)C(C)C.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The InChIKey is RPSHIFDQLXGHRQ-BLRLTHGSSA-N. The full InChI is InChI=1S/C29H36N2O4.C22H30N2O4.C21H29N3O4/c1-19(2)27(30-28(32)20(3)4)29(33)31-14-8-11-23(31)15-22-18-35-26-13-12-24(16-25(22)26)34-17-21-9-6-5-7-10-21;1-13(2)20(23-21(26)14(3)4)22(27)24-9-5-6-16(24)10-15-12-28-19-8-7-17(25)11-18(15)19;1-12(2)19(23-20(26)13(3)22)21(27)24-8-4-5-15(24)9-14-11-28-18-7-6-16(25)10-17(14)18/h5-7,9-10,12-13,16,18-20,23,27H,8,11,14-15,17H2,1-4H3,(H,30,32);7-8,11-14,16,20,25H,5-6,9-10H2,1-4H3,(H,23,26);6-7,10-13,15,19,25H,4-5,8-9,22H2,1-3H3,(H,23,26)/t23-,27-;16-,20-;13-,15-,19-/m000/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide has a molecular weight of 1250.59 g/mol, XLogP of 10.97, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 160693547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).