(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

C25H29N5O8S2 — CID 11882410

IUPAC(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
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)CSCC(=O)N2CC[C@H](NC(=O)c3cccs3)[C@H]2C(=O)O)C1
InChIInChI=1S/C25H29N5O8S2/c1-28-7-2-4-16(28)22(33)26-14-10-17(24(35)36)30(11-14)20(32)13-39-12-19(31)29-8-6-15(21(29)25(37)38)27-23(34)18-5-3-9-40-18/h2-5,7,9,14-15,17,21H,6,8,10-13H2,1H3,(H,26,33)(H,27,34)(H,35,36)(H,37,38)/t14-,15-,17-,21-/m0/s1
InChIKeyQZDDBLOJMXDBNQ-WLNNIECUSA-N
MW591.67 g/mol
LogP0.09
Rot. Bonds10

About (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

(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 (PubChem CID 11882410) has the molecular formula C25H29N5O8S2 and a molecular weight of 591.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11882410
Molecular FormulaC25H29N5O8S2
Molecular Weight591.67 g/mol
Exact Mass591.15
IUPAC Name(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
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)CSCC(=O)N2CC[C@H](NC(=O)c3cccs3)[C@H]2C(=O)O)C1
InChIInChI=1S/C25H29N5O8S2/c1-28-7-2-4-16(28)22(33)26-14-10-17(24(35)36)30(11-14)20(32)13-39-12-19(31)29-8-6-15(21(29)25(37)38)27-23(34)18-5-3-9-40-18/h2-5,7,9,14-15,17,21H,6,8,10-13H2,1H3,(H,26,33)(H,27,34)(H,35,36)(H,37,38)/t14-,15-,17-,21-/m0/s1
InChIKeyQZDDBLOJMXDBNQ-WLNNIECUSA-N
XLogP0.09
TPSA178.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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,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-[(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-[(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-[(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-[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
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
N-(1-phenylpyrrolidin-3-yl)thiophene-2-carboxamide
CID 110461992
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 110822238

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)CSCC(=O)N2CC[C@H](NC(=O)c3cccs3)[C@H]2C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is QZDDBLOJMXDBNQ-WLNNIECUSA-N. The full InChI is InChI=1S/C25H29N5O8S2/c1-28-7-2-4-16(28)22(33)26-14-10-17(24(35)36)30(11-14)20(32)13-39-12-19(31)29-8-6-15(21(29)25(37)38)27-23(34)18-5-3-9-40-18/h2-5,7,9,14-15,17,21H,6,8,10-13H2,1H3,(H,26,33)(H,27,34)(H,35,36)(H,37,38)/t14-,15-,17-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.67 g/mol, XLogP of 0.09, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11882410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).