(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

C29H36N6O8-2 — CID 11882382

IUPAC(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
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CC(C)(C)CC(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)[O-])C1
InChIInChI=1S/C29H38N6O8/c1-29(2,13-23(36)34-15-17(11-21(34)27(40)41)30-25(38)19-7-5-9-32(19)3)14-24(37)35-16-18(12-22(35)28(42)43)31-26(39)20-8-6-10-33(20)4/h5-10,17-18,21-22H,11-16H2,1-4H3,(H,30,38)(H,31,39)(H,40,41)(H,42,43)/p-2/t17-,18-,21-,22-/m0/s1
InChIKeySOKXHSUJRCSDLH-GPHNJDIKSA-L
MW596.64 g/mol
LogP-2.23
Rot. Bonds10

About (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

(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 (PubChem CID 11882382) has the molecular formula C29H36N6O8-2 and a molecular weight of 596.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11882382
Molecular FormulaC29H36N6O8-2
Molecular Weight596.64 g/mol
Exact Mass596.26
IUPAC Name(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
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CC(C)(C)CC(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)[O-])C1
InChIInChI=1S/C29H38N6O8/c1-29(2,13-23(36)34-15-17(11-21(34)27(40)41)30-25(38)19-7-5-9-32(19)3)14-24(37)35-16-18(12-22(35)28(42)43)31-26(39)20-8-6-10-33(20)4/h5-10,17-18,21-22H,11-16H2,1-4H3,(H,30,38)(H,31,39)(H,40,41)(H,42,43)/p-2/t17-,18-,21-,22-/m0/s1
InChIKeySOKXHSUJRCSDLH-GPHNJDIKSA-L
XLogP-2.23
TPSA188.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 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-[(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
(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
N-[(3R,5S)-1-(cyclobutanecarbonyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 72924058
N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
CID 11865960
N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 72844470
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
N-(3,3-difluorocyclobutyl)-1-methylpyrrole-2-carboxamide
CID 126791351
(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
1-[5-[2-carboxy-4-(furan-2-carbonylamino)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxylic acid
CID 3736820

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CC(C)(C)CC(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)[O-])C1.
What is the InChIKey of (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?
The InChIKey is SOKXHSUJRCSDLH-GPHNJDIKSA-L. The full InChI is InChI=1S/C29H38N6O8/c1-29(2,13-23(36)34-15-17(11-21(34)27(40)41)30-25(38)19-7-5-9-32(19)3)14-24(37)35-16-18(12-22(35)28(42)43)31-26(39)20-8-6-10-33(20)4/h5-10,17-18,21-22H,11-16H2,1-4H3,(H,30,38)(H,31,39)(H,40,41)(H,42,43)/p-2/t17-,18-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 596.64 g/mol, XLogP of -2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11882382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).