(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C24H36N6O11 — CID 11714019

IUPAC(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C24H36N6O11/c25-11-17(31)29-9-1-3-15(29)22(38)27-13(5-7-19(33)34)21(37)26-12-18(32)30-10-2-4-16(30)23(39)28-14(24(40)41)6-8-20(35)36/h13-16H,1-12,25H2,(H,26,37)(H,27,38)(H,28,39)(H,33,34)(H,35,36)(H,40,41)/t13-,14-,15-,16-/m0/s1
InChIKeyDGSGGNIPEDEADE-VGWMRTNUSA-N
MW584.58 g/mol
LogP-3.17
Rot. Bonds15

About (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 11714019) has the molecular formula C24H36N6O11 and a molecular weight of 584.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID11714019
Molecular FormulaC24H36N6O11
Molecular Weight584.58 g/mol
Exact Mass584.24
IUPAC Name(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C24H36N6O11/c25-11-17(31)29-9-1-3-15(29)22(38)27-13(5-7-19(33)34)21(37)26-12-18(32)30-10-2-4-16(30)23(39)28-14(24(40)41)6-8-20(35)36/h13-16H,1-12,25H2,(H,26,37)(H,27,38)(H,28,39)(H,33,34)(H,35,36)(H,40,41)/t13-,14-,15-,16-/m0/s1
InChIKeyDGSGGNIPEDEADE-VGWMRTNUSA-N
XLogP-3.17
TPSA265.84 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 5-3.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18490348
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18748177
(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide
CID 10231947
(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175696810
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18490545
2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18490365
(4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175773394
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18490315
2-[[1-[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19437692
(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 10167990
5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18490330
3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18490316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 11714019) is (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is DGSGGNIPEDEADE-VGWMRTNUSA-N. The full InChI is InChI=1S/C24H36N6O11/c25-11-17(31)29-9-1-3-15(29)22(38)27-13(5-7-19(33)34)21(37)26-12-18(32)30-10-2-4-16(30)23(39)28-14(24(40)41)6-8-20(35)36/h13-16H,1-12,25H2,(H,26,37)(H,27,38)(H,28,39)(H,33,34)(H,35,36)(H,40,41)/t13-,14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 584.58 g/mol, XLogP of -3.17, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 11714019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).