4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C19H31N5O8 — CID 22698558

IUPAC4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C19H31N5O8/c1-9(2)15(17(29)22-11(19(31)32)8-13(21)25)23-16(28)12-4-3-7-24(12)18(30)10(20)5-6-14(26)27/h9-12,15H,3-8,20H2,1-2H3,(H2,21,25)(H,22,29)(H,23,28)(H,26,27)(H,31,32)
InChIKeyADHQSFOYNWSXSQ-UHFFFAOYSA-N
MW457.48 g/mol
LogP-2.24
Rot. Bonds12

About 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 22698558) has the molecular formula C19H31N5O8 and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID22698558
Molecular FormulaC19H31N5O8
Molecular Weight457.48 g/mol
Exact Mass457.22
IUPAC Name4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C19H31N5O8/c1-9(2)15(17(29)22-11(19(31)32)8-13(21)25)23-16(28)12-4-3-7-24(12)18(30)10(20)5-6-14(26)27/h9-12,15H,3-8,20H2,1-2H3,(H2,21,25)(H,22,29)(H,23,28)(H,26,27)(H,31,32)
InChIKeyADHQSFOYNWSXSQ-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 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698240
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698378
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
3-amino-4-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252411
2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22698300
4-amino-5-[[4-amino-1-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263547
4-amino-5-[[1-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696874
2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18482433
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18477864
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18246452
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18252414
2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 22698558) is 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is ADHQSFOYNWSXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O8/c1-9(2)15(17(29)22-11(19(31)32)8-13(21)25)23-16(28)12-4-3-7-24(12)18(30)10(20)5-6-14(26)27/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 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic 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 4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 22698558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).