(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

C25H29N5O9S — CID 11882367

IUPAC(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
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)COCC(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C25H29N5O9S/c1-28-6-2-4-16(28)22(33)26-14-8-17(24(35)36)29(10-14)20(31)12-39-13-21(32)30-11-15(9-18(30)25(37)38)27-23(34)19-5-3-7-40-19/h2-7,14-15,17-18H,8-13H2,1H3,(H,26,33)(H,27,34)(H,35,36)(H,37,38)/t14-,15-,17-,18-/m0/s1
InChIKeyDHCXWHXCYWPPGV-LAQRGFTBSA-N
MW575.60 g/mol
LogP-0.63
Rot. Bonds10

About (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

(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 (PubChem CID 11882367) has the molecular formula C25H29N5O9S and a molecular weight of 575.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11882367
Molecular FormulaC25H29N5O9S
Molecular Weight575.60 g/mol
Exact Mass575.17
IUPAC Name(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
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)COCC(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C25H29N5O9S/c1-28-6-2-4-16(28)22(33)26-14-8-17(24(35)36)29(10-14)20(31)12-39-13-21(32)30-11-15(9-18(30)25(37)38)27-23(34)19-5-3-7-40-19/h2-7,14-15,17-18H,8-13H2,1H3,(H,26,33)(H,27,34)(H,35,36)(H,37,38)/t14-,15-,17-,18-/m0/s1
InChIKeyDHCXWHXCYWPPGV-LAQRGFTBSA-N
XLogP-0.63
TPSA187.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2S,4S)-1-[2-[2-[(2S,4S)-2-carboxy-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid
CID 11882311
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-[5-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 11882382
methyl (2S,4R)-1-(3-phenylpropyl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
CID 42419922
(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
(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
N-[2-(2-ethoxyacetyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156602249
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
CID 118756503
N-[(3R,5S)-1-(cyclobutanecarbonyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 72924058
3-[3-(thiophene-2-carbonylamino)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172253

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)COCC(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is DHCXWHXCYWPPGV-LAQRGFTBSA-N. The full InChI is InChI=1S/C25H29N5O9S/c1-28-6-2-4-16(28)22(33)26-14-8-17(24(35)36)29(10-14)20(31)12-39-13-21(32)30-11-15(9-18(30)25(37)38)27-23(34)19-5-3-7-40-19/h2-7,14-15,17-18H,8-13H2,1H3,(H,26,33)(H,27,34)(H,35,36)(H,37,38)/t14-,15-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 575.60 g/mol, XLogP of -0.63, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11882367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).