(1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide

C43H56Cl3N5O3S2 — CID 159111857

About (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide

(1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide (PubChem CID 159111857) has the molecular formula C43H56Cl3N5O3S2 and a molecular weight of 861.45 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 159111857
• Molecular Formula: C43H56Cl3N5O3S2
• Molecular Weight: 861.45 g/mol
• Exact Mass: 859.29
• IUPAC Name: (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
• SMILES: N[C@H](CN1CCCC1)[C@H](O)c1ccc(SC2CC2)c(Cl)c1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(SC2CC2)c(Cl)c1)[C@@H]1CCN(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H33Cl2N3O2S.C16H23ClN2OS/c28-20-4-6-21(7-5-20)32-14-11-19(16-32)27(34)30-24(17-31-12-1-2-13-31)26(33)18-3-10-25(23(29)15-18)35-22-8-9-22;17-13-9-11(3-6-15(13)21-12-4-5-12)16(20)14(18)10-19-7-1-2-8-19/h3-7,10,15,19,22,24,26,33H,1-2,8-9,11-14,16-17H2,(H,30,34);3,6,9,12,14,16,20H,1-2,4-5,7-8,10,18H2/t19-,24-,26-;14-,16-/m11/s1
• InChIKey: KEPHFRPLIVRFBL-TZTXRSJDSA-N
• XLogP: 8.44
• TPSA: 105.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.45
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide (CID 159111857) is (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide is N[C@H](CN1CCCC1)[C@H](O)c1ccc(SC2CC2)c(Cl)c1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(SC2CC2)c(Cl)c1)[C@@H]1CCN(c2ccc(Cl)cc2)C1.

What is the InChIKey of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is KEPHFRPLIVRFBL-TZTXRSJDSA-N. The full InChI is InChI=1S/C27H33Cl2N3O2S.C16H23ClN2OS/c28-20-4-6-21(7-5-20)32-14-11-19(16-32)27(34)30-24(17-31-12-1-2-13-31)26(33)18-3-10-25(23(29)15-18)35-22-8-9-22;17-13-9-11(3-6-15(13)21-12-4-5-12)16(20)14(18)10-19-7-1-2-8-19/h3-7,10,15,19,22,24,26,33H,1-2,8-9,11-14,16-17H2,(H,30,34);3,6,9,12,14,16,20H,1-2,4-5,7-8,10,18H2/t19-,24-,26-;14-,16-/m11/s1.

What are the key properties of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide?

(1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 861.45 g/mol, XLogP of 8.44, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropylsulfanylphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 159111857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).