(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

C24H31N5O8S — CID 11882311

IUPAC(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
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)CSCC(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C24H31N5O8S/c1-27-6-2-3-16(27)22(33)26-15-8-18(24(36)37)29(10-15)20(31)12-38-11-19(30)28-9-14(7-17(28)23(34)35)25-21(32)13-4-5-13/h2-3,6,13-15,17-18H,4-5,7-12H2,1H3,(H,25,32)(H,26,33)(H,34,35)(H,36,37)/t14-,15-,17-,18-/m0/s1
InChIKeyGFQROEFCCQIIGR-LAQRGFTBSA-N
MW549.61 g/mol
LogP-0.88
Rot. Bonds10

About (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

(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 (PubChem CID 11882311) has the molecular formula C24H31N5O8S and a molecular weight of 549.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11882311
Molecular FormulaC24H31N5O8S
Molecular Weight549.61 g/mol
Exact Mass549.19
IUPAC Name(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
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)CSCC(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C24H31N5O8S/c1-27-6-2-3-16(27)22(33)26-15-8-18(24(36)37)29(10-15)20(31)12-38-11-19(30)28-9-14(7-17(28)23(34)35)25-21(32)13-4-5-13/h2-3,6,13-15,17-18H,4-5,7-12H2,1H3,(H,25,32)(H,26,33)(H,34,35)(H,36,37)/t14-,15-,17-,18-/m0/s1
InChIKeyGFQROEFCCQIIGR-LAQRGFTBSA-N
XLogP-0.88
TPSA178.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 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,2R)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
CID 11882292
(2S,4S)-1-[(1R,2S)-2-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
CID 11882298
(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-[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
N-[(3R,5S)-1-(cyclobutanecarbonyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 72924058
N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 72844470
1-[2-[2-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid
CID 3749818
1-methyl-N-[4-(2-pyrazin-2-ylethylcarbamoyl)cyclohexyl]pyrrole-2-carboxamide
CID 169414482
N-[(3S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 162811113
cis-(1R,3S)-3-[(1-propylpyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106321385
N-(3,3-difluorocyclobutyl)-1-methylpyrrole-2-carboxamide
CID 126791351

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)CSCC(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is GFQROEFCCQIIGR-LAQRGFTBSA-N. The full InChI is InChI=1S/C24H31N5O8S/c1-27-6-2-3-16(27)22(33)26-15-8-18(24(36)37)29(10-15)20(31)12-38-11-19(30)28-9-14(7-17(28)23(34)35)25-21(32)13-4-5-13/h2-3,6,13-15,17-18H,4-5,7-12H2,1H3,(H,25,32)(H,26,33)(H,34,35)(H,36,37)/t14-,15-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 549.61 g/mol, XLogP of -0.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11882311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).