methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate

C37H46N6O8 — CID 169167715

About methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate

methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate (PubChem CID 169167715) has the molecular formula C37H46N6O8 and a molecular weight of 702.81 g/mol. Its IUPAC name is methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate
• PubChem CID: 169167715
• Molecular Formula: C37H46N6O8
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.34
• IUPAC Name: methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate
• SMILES: COC(=O)CCC[C@H](NC(=O)C1Cc2ccccc2N1)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2[C@H]1C(=O)N[C@H](C#N)CC(=O)OC)C(C)C
• InChI: InChI=1S/C37H46N6O8/c1-21(2)32(42-34(46)28(11-8-12-30(44)50-4)41-35(47)29-18-24-9-6-7-10-27(24)40-29)37(49)43-16-15-23-17-22(3)13-14-26(23)33(43)36(48)39-25(20-38)19-31(45)51-5/h6-7,9-10,13-14,17,21,25,28-29,32-33,40H,8,11-12,15-16,18-19H2,1-5H3,(H,39,48)(H,41,47)(H,42,46)/t25-,28-,29?,32-,33-/m0/s1
• InChIKey: SNWFSQYQGNROIT-WWYIZDCFSA-N
• XLogP: 2.00
• TPSA: 196.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate?

The IUPAC name of methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate (CID 169167715) is methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate.

What is the SMILES notation for methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate?

The canonical SMILES for methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate is COC(=O)CCC[C@H](NC(=O)C1Cc2ccccc2N1)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2[C@H]1C(=O)N[C@H](C#N)CC(=O)OC)C(C)C.

What is the InChIKey of methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate?

The InChIKey is SNWFSQYQGNROIT-WWYIZDCFSA-N. The full InChI is InChI=1S/C37H46N6O8/c1-21(2)32(42-34(46)28(11-8-12-30(44)50-4)41-35(47)29-18-24-9-6-7-10-27(24)40-29)37(49)43-16-15-23-17-22(3)13-14-26(23)33(43)36(48)39-25(20-38)19-31(45)51-5/h6-7,9-10,13-14,17,21,25,28-29,32-33,40H,8,11-12,15-16,18-19H2,1-5H3,(H,39,48)(H,41,47)(H,42,46)/t25-,28-,29?,32-,33-/m0/s1.

What are the key properties of methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate?

methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate has a molecular weight of 702.81 g/mol, XLogP of 2.00, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-6-[[(2S)-1-[(1S)-1-[[(1S)-1-cyano-3-methoxy-3-oxopropyl]carbamoyl]-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-(2,3-dihydro-1H-indole-2-carbonylamino)-6-oxohexanoate is sourced from PubChem (CID 169167715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).