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

C17H29N3O4S — CID 142152174

IUPAC(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCS(=O)N[C@H]1C[C@@H](C=O)N(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)C1
InChIInChI=1S/C17H29N3O4S/c1-25(24)19-14-6-15(10-21)20(9-14)8-11-2-3-12-7-18-16(17(22)23)5-13(12)4-11/h10-16,18-19H,2-9H2,1H3,(H,22,23)/t11-,12-,13+,14-,15-,16-,25?/m0/s1
InChIKeyBAYDRGMWJWJMHL-CGNMQRKRSA-N
MW371.50 g/mol
LogP-0.01
Rot. Bonds6

About (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)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-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 142152174) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)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-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID142152174
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Name(3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCS(=O)N[C@H]1C[C@@H](C=O)N(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)C1
InChIInChI=1S/C17H29N3O4S/c1-25(24)19-14-6-15(10-21)20(9-14)8-11-2-3-12-7-18-16(17(22)23)5-13(12)4-11/h10-16,18-19H,2-9H2,1H3,(H,22,23)/t11-,12-,13+,14-,15-,16-,25?/m0/s1
InChIKeyBAYDRGMWJWJMHL-CGNMQRKRSA-N
XLogP-0.01
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(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
(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
[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium
CID 67588360
6-[[2-carboxy-4-(5-methylsulfanyltetrazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 20759058
(3S,4aR,6S,8aR)-6-[(5-carboxyimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 59047130
1-[(3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methyl]imidazole-4,5-dicarboxylic acid
CID 20594316
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,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238234
(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238236
(3R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 70087919

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)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-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 142152174) is (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)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-formyl-4-(methanesulfinamido)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-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is CS(=O)N[C@H]1C[C@@H](C=O)N(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)C1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is BAYDRGMWJWJMHL-CGNMQRKRSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-25(24)19-14-6-15(10-21)20(9-14)8-11-2-3-12-7-18-16(17(22)23)5-13(12)4-11/h10-16,18-19H,2-9H2,1H3,(H,22,23)/t11-,12-,13+,14-,15-,16-,25?/m0/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)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-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 371.50 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-[[(2S,4S)-2-formyl-4-(methanesulfinamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 142152174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).