(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

C29H33N5O8S-2 — CID 11882358

IUPAC(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
SMILESCn1cccc1C(=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/C29H35N5O8S/c1-32-10-4-8-20(32)24(35)30-16-12-21(28(39)40)33(14-16)26(37)18-6-2-3-7-19(18)27(38)34-15-17(13-22(34)29(41)42)31-25(36)23-9-5-11-43-23/h4-5,8-11,16-19,21-22H,2-3,6-7,12-15H2,1H3,(H,30,35)(H,31,36)(H,39,40)(H,41,42)/p-2/t16-,17-,18-,19-,21-,22-/m0/s1
InChIKeyKBQYLYAXTCCSAU-BLQWBTBKSA-L
MW611.68 g/mol
LogP-1.51
Rot. Bonds8

About (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

(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 (PubChem CID 11882358) has the molecular formula C29H33N5O8S-2 and a molecular weight of 611.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11882358
Molecular FormulaC29H33N5O8S-2
Molecular Weight611.68 g/mol
Exact Mass611.21
IUPAC Name(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
SMILESCn1cccc1C(=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/C29H35N5O8S/c1-32-10-4-8-20(32)24(35)30-16-12-21(28(39)40)33(14-16)26(37)18-6-2-3-7-19(18)27(38)34-15-17(13-22(34)29(41)42)31-25(36)23-9-5-11-43-23/h4-5,8-11,16-19,21-22H,2-3,6-7,12-15H2,1H3,(H,30,35)(H,31,36)(H,39,40)(H,41,42)/p-2/t16-,17-,18-,19-,21-,22-/m0/s1
InChIKeyKBQYLYAXTCCSAU-BLQWBTBKSA-L
XLogP-1.51
TPSA184.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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-[(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
(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
(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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cccc1C(=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-[(1S,2S)-2-[(2S,4S)-2-carboxylato-4-(thiophene-2-carbonylamino)pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is KBQYLYAXTCCSAU-BLQWBTBKSA-L. The full InChI is InChI=1S/C29H35N5O8S/c1-32-10-4-8-20(32)24(35)30-16-12-21(28(39)40)33(14-16)26(37)18-6-2-3-7-19(18)27(38)34-15-17(13-22(34)29(41)42)31-25(36)23-9-5-11-43-23/h4-5,8-11,16-19,21-22H,2-3,6-7,12-15H2,1H3,(H,30,35)(H,31,36)(H,39,40)(H,41,42)/p-2/t16-,17-,18-,19-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.68 g/mol, XLogP of -1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11882358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).