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

C32H47N5O6 — CID 25005549

IUPAC[(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-piperidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)C(C)N1CCCCC1)C(O)C(=O)NC1CC1
InChIInChI=1S/C32H47N5O6/c1-3-9-26(28(38)30(40)33-24-12-13-24)34-29(39)27-18-25(20-37(27)31(41)21(2)35-15-7-4-8-16-35)43-32(42)36-17-14-22-10-5-6-11-23(22)19-36/h5-6,10-11,21,24-28,38H,3-4,7-9,12-20H2,1-2H3,(H,33,40)(H,34,39)/t21?,25-,26?,27+,28?/m1/s1
InChIKeyFLRQTGPHXHPAAZ-JBIYJVPYSA-N
MW597.76 g/mol
LogP1.95
Rot. Bonds10

About [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-piperidin-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-piperidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 25005549) has the molecular formula C32H47N5O6 and a molecular weight of 597.76 g/mol. Its IUPAC name is [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-piperidin-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-piperidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID25005549
Molecular FormulaC32H47N5O6
Molecular Weight597.76 g/mol
Exact Mass597.35
IUPAC Name[(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-piperidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)C(C)N1CCCCC1)C(O)C(=O)NC1CC1
InChIInChI=1S/C32H47N5O6/c1-3-9-26(28(38)30(40)33-24-12-13-24)34-29(39)27-18-25(20-37(27)31(41)21(2)35-15-7-4-8-16-35)43-32(42)36-17-14-22-10-5-6-11-23(22)19-36/h5-6,10-11,21,24-28,38H,3-4,7-9,12-20H2,1-2H3,(H,33,40)(H,34,39)/t21?,25-,26?,27+,28?/m1/s1
InChIKeyFLRQTGPHXHPAAZ-JBIYJVPYSA-N
XLogP1.95
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-piperidin-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-piperidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 25005549) is [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-piperidin-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-piperidin-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-piperidin-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)N1CCCCC1)C(O)C(=O)NC1CC1.
What is the InChIKey of [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-piperidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FLRQTGPHXHPAAZ-JBIYJVPYSA-N. The full InChI is InChI=1S/C32H47N5O6/c1-3-9-26(28(38)30(40)33-24-12-13-24)34-29(39)27-18-25(20-37(27)31(41)21(2)35-15-7-4-8-16-35)43-32(42)36-17-14-22-10-5-6-11-23(22)19-36/h5-6,10-11,21,24-28,38H,3-4,7-9,12-20H2,1-2H3,(H,33,40)(H,34,39)/t21?,25-,26?,27+,28?/m1/s1.
What are the key properties of [(3R,5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-(2-piperidin-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-piperidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 597.76 g/mol, XLogP of 1.95, 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-piperidin-1-ylpropanoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 25005549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).