2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid

C18H29N5O7 — CID 175731269

IUPAC2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C18H29N5O7/c1-10(24)15(19)18(30)23-7-3-5-12(23)17(29)20-8-13(25)22-6-2-4-11(22)16(28)21-9-14(26)27/h10-12,15,24H,2-9,19H2,1H3,(H,20,29)(H,21,28)(H,26,27)/t10-,11+,12+,15+/m1/s1
InChIKeyJOHZFRDSVOHWIK-YXMPFFBPSA-N
MW427.46 g/mol
LogP-3.01
Rot. Bonds8

About 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 175731269) has the molecular formula C18H29N5O7 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID175731269
Molecular FormulaC18H29N5O7
Molecular Weight427.46 g/mol
Exact Mass427.21
IUPAC Name2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C18H29N5O7/c1-10(24)15(19)18(30)23-7-3-5-12(23)17(29)20-8-13(25)22-6-2-4-11(22)16(28)21-9-14(26)27/h10-12,15,24H,2-9,19H2,1H3,(H,20,29)(H,21,28)(H,26,27)/t10-,11+,12+,15+/m1/s1
InChIKeyJOHZFRDSVOHWIK-YXMPFFBPSA-N
XLogP-3.01
TPSA182.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 5-3.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18746580
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18746980
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18750893
2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 11506137
3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18219635
2-[[1-(2-methylpropanoyl)piperidine-2-carbonyl]amino]acetic acid
CID 119350413
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18301019
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18748177
1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 14539788
2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18347853
2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 25134557
2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 175723770

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 175731269) is 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid is C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is JOHZFRDSVOHWIK-YXMPFFBPSA-N. The full InChI is InChI=1S/C18H29N5O7/c1-10(24)15(19)18(30)23-7-3-5-12(23)17(29)20-8-13(25)22-6-2-4-11(22)16(28)21-9-14(26)27/h10-12,15,24H,2-9,19H2,1H3,(H,20,29)(H,21,28)(H,26,27)/t10-,11+,12+,15+/m1/s1.
What are the key properties of 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 427.46 g/mol, XLogP of -3.01, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175731269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).