2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid

C19H31N5O8 — CID 18482433

IUPAC2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C19H31N5O8/c1-9(2)15(19(31)32)23-16(28)11(8-14(26)27)22-17(29)12-4-3-7-24(12)18(30)10(20)5-6-13(21)25/h9-12,15H,3-8,20H2,1-2H3,(H2,21,25)(H,22,29)(H,23,28)(H,26,27)(H,31,32)
InChIKeyFUYZXSBXTBFYSS-UHFFFAOYSA-N
MW457.48 g/mol
LogP-2.24
Rot. Bonds12

About 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid

2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18482433) has the molecular formula C19H31N5O8 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID18482433
Molecular FormulaC19H31N5O8
Molecular Weight457.48 g/mol
Exact Mass457.22
IUPAC Name2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C19H31N5O8/c1-9(2)15(19(31)32)23-16(28)11(8-14(26)27)22-17(29)12-4-3-7-24(12)18(30)10(20)5-6-13(21)25/h9-12,15H,3-8,20H2,1-2H3,(H2,21,25)(H,22,29)(H,23,28)(H,26,27)(H,31,32)
InChIKeyFUYZXSBXTBFYSS-UHFFFAOYSA-N
XLogP-2.24
TPSA222.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 5-2.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22698300
2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid
CID 18482393
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252225
4-amino-5-[2-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698435
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175737566
4-amino-5-[2-[[4-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698224
2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18252218
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18482570
(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbut-3-enoyl]amino]-3-methylbutanoic acid
CID 139449526
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18482533
2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 22657797
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18477864

Frequently Asked Questions

What is the IUPAC name of 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 18482433) is 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is FUYZXSBXTBFYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O8/c1-9(2)15(19(31)32)23-16(28)11(8-14(26)27)22-17(29)12-4-3-7-24(12)18(30)10(20)5-6-13(21)25/h9-12,15H,3-8,20H2,1-2H3,(H2,21,25)(H,22,29)(H,23,28)(H,26,27)(H,31,32).
What are the key properties of 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid?
2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 457.48 g/mol, XLogP of -2.24, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18482433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).