[(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H45N5O6 — CID 25005548

About [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 25005548) has the molecular formula C31H45N5O6 and a molecular weight of 583.73 g/mol. Its IUPAC name is [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 25005548
• Molecular Formula: C31H45N5O6
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.34
• IUPAC Name: [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)C(C)N1CCCC1)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C31H45N5O6/c1-3-8-25(27(37)29(39)32-23-11-12-23)33-28(38)26-17-24(19-36(26)30(40)20(2)34-14-6-7-15-34)42-31(41)35-16-13-21-9-4-5-10-22(21)18-35/h4-5,9-10,20,23-27,37H,3,6-8,11-19H2,1-2H3,(H,32,39)(H,33,38)/t20?,24-,25?,26+,27?/m1/s1
• InChIKey: MPBTUUCWHWGANU-NCRSCZCTSA-N
• XLogP: 1.56
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 25005548) is [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)C(C)N1CCCC1)C(O)C(=O)NC1CC1.

What is the InChIKey of [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MPBTUUCWHWGANU-NCRSCZCTSA-N. The full InChI is InChI=1S/C31H45N5O6/c1-3-8-25(27(37)29(39)32-23-11-12-23)33-28(38)26-17-24(19-36(26)30(40)20(2)34-14-6-7-15-34)42-31(41)35-16-13-21-9-4-5-10-22(21)18-35/h4-5,9-10,20,23-27,37H,3,6-8,11-19H2,1-2H3,(H,32,39)(H,33,38)/t20?,24-,25?,26+,27?/m1/s1.

What are the key properties of [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 583.73 g/mol, XLogP of 1.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 25005548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).