(1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen

C59H78N6O7S2 — CID 160529291

About (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen

(1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen (PubChem CID 160529291) has the molecular formula C59H78N6O7S2 and a molecular weight of 1047.44 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen
• PubChem CID: 160529291
• Molecular Formula: C59H78N6O7S2
• Molecular Weight: 1047.44 g/mol
• Exact Mass: 1046.54
• IUPAC Name: (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen
• SMILES: C.N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)cc1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)cc1)[C@@H]1CCN(c2ccc3ccsc3c2)C1.O=C(O)[C@@H]1CCN(c2ccc3ccsc3c2)C1.[H][H]
• InChI: InChI=1S/C29H35N3O3S.C16H24N2O2.C13H13NO2S.CH4.H2/c33-28(21-4-7-24(8-5-21)35-25-9-10-25)26(19-31-13-1-2-14-31)30-29(34)22-11-15-32(18-22)23-6-3-20-12-16-36-27(20)17-23;17-15(11-18-9-1-2-10-18)16(19)12-3-5-13(6-4-12)20-14-7-8-14;15-13(16)10-3-5-14(8-10)11-2-1-9-4-6-17-12(9)7-11;;/h3-8,12,16-17,22,25-26,28,33H,1-2,9-11,13-15,18-19H2,(H,30,34);3-6,14-16,19H,1-2,7-11,17H2;1-2,4,6-7,10H,3,5,8H2,(H,15,16);1H4;1H/t22-,26-,28-;15-,16-;10-;;/m111../s1
• InChIKey: QVHZGSYMOIGGQY-OFDANWJLSA-N
• XLogP: 9.96
• TPSA: 164.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.44
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen?

The IUPAC name of (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen (CID 160529291) is (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen.

What is the SMILES notation for (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen?

The canonical SMILES for (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen is C.N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)cc1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)cc1)[C@@H]1CCN(c2ccc3ccsc3c2)C1.O=C(O)[C@@H]1CCN(c2ccc3ccsc3c2)C1.[H][H].

What is the InChIKey of (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen?

The InChIKey is QVHZGSYMOIGGQY-OFDANWJLSA-N. The full InChI is InChI=1S/C29H35N3O3S.C16H24N2O2.C13H13NO2S.CH4.H2/c33-28(21-4-7-24(8-5-21)35-25-9-10-25)26(19-31-13-1-2-14-31)30-29(34)22-11-15-32(18-22)23-6-3-20-12-16-36-27(20)17-23;17-15(11-18-9-1-2-10-18)16(19)12-3-5-13(6-4-12)20-14-7-8-14;15-13(16)10-3-5-14(8-10)11-2-1-9-4-6-17-12(9)7-11;;/h3-8,12,16-17,22,25-26,28,33H,1-2,9-11,13-15,18-19H2,(H,30,34);3-6,14-16,19H,1-2,7-11,17H2;1-2,4,6-7,10H,3,5,8H2,(H,15,16);1H4;1H/t22-,26-,28-;15-,16-;10-;;/m111../s1.

What are the key properties of (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen?

(1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen has a molecular weight of 1047.44 g/mol, XLogP of 9.96, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen is sourced from PubChem (CID 160529291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).