(3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C23H33N3O6S — CID 59985556

IUPAC(3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2C[C@@H](CN3C[C@@H](NS(=O)(=O)Cc4ccccc4)C[C@H]3C(=O)O)CC[C@H]2CN1
InChIInChI=1S/C23H33N3O6S/c27-22(28)20-9-18-8-16(6-7-17(18)11-24-20)12-26-13-19(10-21(26)23(29)30)25-33(31,32)14-15-4-2-1-3-5-15/h1-5,16-21,24-25H,6-14H2,(H,27,28)(H,29,30)/t16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyQTHIRRDMKICONB-DGGDGUMWSA-N
MW479.60 g/mol
LogP1.11
Rot. Bonds8

About (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 59985556) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID59985556
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Name(3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2C[C@@H](CN3C[C@@H](NS(=O)(=O)Cc4ccccc4)C[C@H]3C(=O)O)CC[C@H]2CN1
InChIInChI=1S/C23H33N3O6S/c27-22(28)20-9-18-8-16(6-7-17(18)11-24-20)12-26-13-19(10-21(26)23(29)30)25-33(31,32)14-15-4-2-1-3-5-15/h1-5,16-21,24-25H,6-14H2,(H,27,28)(H,29,30)/t16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyQTHIRRDMKICONB-DGGDGUMWSA-N
XLogP1.11
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 59985556) is (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)[C@@H]1C[C@H]2C[C@@H](CN3C[C@@H](NS(=O)(=O)Cc4ccccc4)C[C@H]3C(=O)O)CC[C@H]2CN1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is QTHIRRDMKICONB-DGGDGUMWSA-N. The full InChI is InChI=1S/C23H33N3O6S/c27-22(28)20-9-18-8-16(6-7-17(18)11-24-20)12-26-13-19(10-21(26)23(29)30)25-33(31,32)14-15-4-2-1-3-5-15/h1-5,16-21,24-25H,6-14H2,(H,27,28)(H,29,30)/t16-,17-,18+,19-,20-,21-/m0/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 479.60 g/mol, XLogP of 1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(benzylsulfonylamino)-2-carboxypyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 59985556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).