3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C34H53N9O13 — CID 23154752

IUPAC3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C1CCCN1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C34H53N9O13/c1-18(37-26(47)14-36-27(48)20(15-44)38-29(50)21(16-45)39-28(49)19-6-2-10-35-19)31(52)42-12-4-8-24(42)33(54)43-13-5-9-25(43)32(53)41-11-3-7-23(41)30(51)40-22(17-46)34(55)56/h18-25,35,44-46H,2-17H2,1H3,(H,36,48)(H,37,47)(H,38,50)(H,39,49)(H,40,51)(H,55,56)
InChIKeyOQKDVBSCDXAQOJ-UHFFFAOYSA-N
MW795.85 g/mol
LogP-6.15
Rot. Bonds17

About 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid

3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23154752) has the molecular formula C34H53N9O13 and a molecular weight of 795.85 g/mol. Its IUPAC name is 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23154752
Molecular FormulaC34H53N9O13
Molecular Weight795.85 g/mol
Exact Mass795.38
IUPAC Name3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C1CCCN1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C34H53N9O13/c1-18(37-26(47)14-36-27(48)20(15-44)38-29(50)21(16-45)39-28(49)19-6-2-10-35-19)31(52)42-12-4-8-24(42)33(54)43-13-5-9-25(43)32(53)41-11-3-7-23(41)30(51)40-22(17-46)34(55)56/h18-25,35,44-46H,2-17H2,1H3,(H,36,48)(H,37,47)(H,38,50)(H,39,49)(H,40,51)(H,55,56)
InChIKeyOQKDVBSCDXAQOJ-UHFFFAOYSA-N
XLogP-6.15
TPSA316.45 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.85
LogP ≤ 5-6.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(4S)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-[[2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175850963
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
CID 10306450
(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 101160137
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(5-aminopentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 175879967
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175953932
(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175834832
2-[[1-[2-[[2-[[1-[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18695032
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 11593295
2-[[(2S)-1-[(2R)-2-[[2-[[(2R)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175974250
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175763477
(4S)-5-[[2-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-4-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10210421
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 10234475

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 23154752) is 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C1CCCN1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is OQKDVBSCDXAQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N9O13/c1-18(37-26(47)14-36-27(48)20(15-44)38-29(50)21(16-45)39-28(49)19-6-2-10-35-19)31(52)42-12-4-8-24(42)33(54)43-13-5-9-25(43)32(53)41-11-3-7-23(41)30(51)40-22(17-46)34(55)56/h18-25,35,44-46H,2-17H2,1H3,(H,36,48)(H,37,47)(H,38,50)(H,39,49)(H,40,51)(H,55,56).
What are the key properties of 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 795.85 g/mol, XLogP of -6.15, 17 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[1-[1-[1-[2-[[2-[[3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23154752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).