(2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid

C26H34N4O8S2 — CID 11882349

IUPAC(2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid
SMILESCSCC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C26H34N4O8S2/c1-39-13-21(31)27-14-9-18(25(35)36)29(11-14)23(33)16-5-2-3-6-17(16)24(34)30-12-15(10-19(30)26(37)38)28-22(32)20-7-4-8-40-20/h4,7-8,14-19H,2-3,5-6,9-13H2,1H3,(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t14-,15-,16+,17-,18-,19-/m0/s1
InChIKeyFZGCHWQDFVTRBY-XEZGLNCPSA-N
MW594.71 g/mol
LogP0.87
Rot. Bonds9

About (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 11882349) has the molecular formula C26H34N4O8S2 and a molecular weight of 594.71 g/mol. Its IUPAC name is (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid
PubChem CID11882349
Molecular FormulaC26H34N4O8S2
Molecular Weight594.71 g/mol
Exact Mass594.18
IUPAC Name(2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid
SMILESCSCC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C26H34N4O8S2/c1-39-13-21(31)27-14-9-18(25(35)36)29(11-14)23(33)16-5-2-3-6-17(16)24(34)30-12-15(10-19(30)26(37)38)28-22(32)20-7-4-8-40-20/h4,7-8,14-19H,2-3,5-6,9-13H2,1H3,(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t14-,15-,16+,17-,18-,19-/m0/s1
InChIKeyFZGCHWQDFVTRBY-XEZGLNCPSA-N
XLogP0.87
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S)-1-[(1S,2R)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid
CID 11882355
(2S,4S)-1-[(1S,2S)-2-[(2S,4S)-2-carboxylato-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 11882358
1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid
CID 3667019
(2S,4S)-1-[2-[2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethoxy]acetyl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylic acid
CID 11882367
(2S,3S)-1-[2-[2-[(2S,4S)-2-carboxy-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-3-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid
CID 11882410
cis-(1S,3R)-3-[[2-(thiophene-2-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676600
(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide
CID 72883740
N-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 53016414
trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 6544086
N-(1-phenylpyrrolidin-3-yl)thiophene-2-carboxamide
CID 110461992
methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
CID 42419922
N-[2-(cyclooctylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 4082368

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid (CID 11882349) is (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid is CSCC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)O)C1.
What is the InChIKey of (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is FZGCHWQDFVTRBY-XEZGLNCPSA-N. The full InChI is InChI=1S/C26H34N4O8S2/c1-39-13-21(31)27-14-9-18(25(35)36)29(11-14)23(33)16-5-2-3-6-17(16)24(34)30-12-15(10-19(30)26(37)38)28-22(32)20-7-4-8-40-20/h4,7-8,14-19H,2-3,5-6,9-13H2,1H3,(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t14-,15-,16+,17-,18-,19-/m0/s1.
What are the key properties of (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 594.71 g/mol, XLogP of 0.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxy-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11882349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).