(2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C21H29N5O6 — CID 59123737

IUPAC(2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccn1C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H29N5O6/c1-13(18(28)22-12-17(27)25-10-5-8-16(25)21(31)32)23-19(29)14-6-4-11-26(14)20(30)15-7-3-9-24(15)2/h3,7,9,13-14,16H,4-6,8,10-12H2,1-2H3,(H,22,28)(H,23,29)(H,31,32)/t13-,14-,16-/m0/s1
InChIKeyOUFXJXYNBIBEJD-DZKIICNBSA-N
MW447.49 g/mol
LogP-0.67
Rot. Bonds7

About (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 59123737) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID59123737
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name(2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccn1C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H29N5O6/c1-13(18(28)22-12-17(27)25-10-5-8-16(25)21(31)32)23-19(29)14-6-4-11-26(14)20(30)15-7-3-9-24(15)2/h3,7,9,13-14,16H,4-6,8,10-12H2,1-2H3,(H,22,28)(H,23,29)(H,31,32)/t13-,14-,16-/m0/s1
InChIKeyOUFXJXYNBIBEJD-DZKIICNBSA-N
XLogP-0.67
TPSA141.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 59123737) is (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccn1C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OUFXJXYNBIBEJD-DZKIICNBSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-13(18(28)22-12-17(27)25-10-5-8-16(25)21(31)32)23-19(29)14-6-4-11-26(14)20(30)15-7-3-9-24(15)2/h3,7,9,13-14,16H,4-6,8,10-12H2,1-2H3,(H,22,28)(H,23,29)(H,31,32)/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 447.49 g/mol, XLogP of -0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-2-[[(2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59123737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).