(2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane

C56H72Cl2N8O9S2 — CID 157450341

About (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane

(2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane (PubChem CID 157450341) has the molecular formula C56H72Cl2N8O9S2 and a molecular weight of 1136.28 g/mol. Its IUPAC name is (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane
• PubChem CID: 157450341
• Molecular Formula: C56H72Cl2N8O9S2
• Molecular Weight: 1136.28 g/mol
• Exact Mass: 1134.42
• IUPAC Name: (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane
• SMILES: Cc1ncoc1COc1ccc2c(c1Cl)CCN(C[C@@H](O)CN)C2.Cc1ncoc1COc1ccc2c(c1Cl)CCN(C[C@@H](O)CNC(=O)c1ccnc(CC3CCC3)c1)C2.O=C(O)c1ccnc(CC2CCC2)c1.S.S
• InChI: InChI=1S/C28H33ClN4O4.C17H22ClN3O3.C11H13NO2.2H2S/c1-18-26(37-17-32-18)16-36-25-6-5-21-14-33(10-8-24(21)27(25)29)15-23(34)13-31-28(35)20-7-9-30-22(12-20)11-19-3-2-4-19;1-11-16(24-10-20-11)9-23-15-3-2-12-7-21(8-13(22)6-19)5-4-14(12)17(15)18;13-11(14)9-4-5-12-10(7-9)6-8-2-1-3-8;;/h5-7,9,12,17,19,23,34H,2-4,8,10-11,13-16H2,1H3,(H,31,35);2-3,10,13,22H,4-9,19H2,1H3;4-5,7-8H,1-3,6H2,(H,13,14);2*1H2/t23-;13-;;;/m00.../s1
• InChIKey: BSSMFPORKNHRDA-USLSEKEJSA-N
• XLogP: 8.34
• TPSA: 235.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.28
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane?

The IUPAC name of (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane (CID 157450341) is (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane.

What is the SMILES notation for (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane?

The canonical SMILES for (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane is Cc1ncoc1COc1ccc2c(c1Cl)CCN(C[C@@H](O)CN)C2.Cc1ncoc1COc1ccc2c(c1Cl)CCN(C[C@@H](O)CNC(=O)c1ccnc(CC3CCC3)c1)C2.O=C(O)c1ccnc(CC2CCC2)c1.S.S.

What is the InChIKey of (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane?

The InChIKey is BSSMFPORKNHRDA-USLSEKEJSA-N. The full InChI is InChI=1S/C28H33ClN4O4.C17H22ClN3O3.C11H13NO2.2H2S/c1-18-26(37-17-32-18)16-36-25-6-5-21-14-33(10-8-24(21)27(25)29)15-23(34)13-31-28(35)20-7-9-30-22(12-20)11-19-3-2-4-19;1-11-16(24-10-20-11)9-23-15-3-2-12-7-21(8-13(22)6-19)5-4-14(12)17(15)18;13-11(14)9-4-5-12-10(7-9)6-8-2-1-3-8;;/h5-7,9,12,17,19,23,34H,2-4,8,10-11,13-16H2,1H3,(H,31,35);2-3,10,13,22H,4-9,19H2,1H3;4-5,7-8H,1-3,6H2,(H,13,14);2*1H2/t23-;13-;;;/m00.../s1.

What are the key properties of (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane?

(2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane has a molecular weight of 1136.28 g/mol, XLogP of 8.34, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-amino-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol;N-[(2S)-3-[5-chloro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)pyridine-4-carboxylic acid;sulfane is sourced from PubChem (CID 157450341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).