(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C23H33N3O6S — CID 59985553

IUPAC(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N[C@H]2C[C@@H](C(=O)O)N(C[C@H]3CC[C@H]4CN[C@H](C(=O)O)C[C@H]4C3)C2)c1
InChIInChI=1S/C23H33N3O6S/c1-14-3-2-4-19(7-14)33(31,32)25-18-10-21(23(29)30)26(13-18)12-15-5-6-16-11-24-20(22(27)28)9-17(16)8-15/h2-4,7,15-18,20-21,24-25H,5-6,8-13H2,1H3,(H,27,28)(H,29,30)/t15-,16-,17+,18-,20-,21-/m0/s1
InChIKeyUJNNOGBURBIUQZ-MROOBOTFSA-N
MW479.60 g/mol
LogP1.28
Rot. Bonds7

About (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 59985553) 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)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-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)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID59985553
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Name(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N[C@H]2C[C@@H](C(=O)O)N(C[C@H]3CC[C@H]4CN[C@H](C(=O)O)C[C@H]4C3)C2)c1
InChIInChI=1S/C23H33N3O6S/c1-14-3-2-4-19(7-14)33(31,32)25-18-10-21(23(29)30)26(13-18)12-15-5-6-16-11-24-20(22(27)28)9-17(16)8-15/h2-4,7,15-18,20-21,24-25H,5-6,8-13H2,1H3,(H,27,28)(H,29,30)/t15-,16-,17+,18-,20-,21-/m0/s1
InChIKeyUJNNOGBURBIUQZ-MROOBOTFSA-N
XLogP1.28
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 22570647
6-[[2-carboxy-4-(5-phenyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 22570650
(3S,4aR,6S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 162548477
4-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808567
N-(1-acetylpiperidin-4-yl)-3-methylbenzenesulfonamide
CID 47114532
N-cyclooctyl-3-methylbenzenesulfonamide
CID 2497018
(3S,5R)-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-3-carboxylic acid
CID 69065013
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
2-[(3-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 64818390
N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 90586620
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 48946307
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-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)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 59985553) is (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-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)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-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)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is Cc1cccc(S(=O)(=O)N[C@H]2C[C@@H](C(=O)O)N(C[C@H]3CC[C@H]4CN[C@H](C(=O)O)C[C@H]4C3)C2)c1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is UJNNOGBURBIUQZ-MROOBOTFSA-N. The full InChI is InChI=1S/C23H33N3O6S/c1-14-3-2-4-19(7-14)33(31,32)25-18-10-21(23(29)30)26(13-18)12-15-5-6-16-11-24-20(22(27)28)9-17(16)8-15/h2-4,7,15-18,20-21,24-25H,5-6,8-13H2,1H3,(H,27,28)(H,29,30)/t15-,16-,17+,18-,20-,21-/m0/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-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 1.28, 7 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)-2-carboxy-4-[(3-methylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 59985553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).