2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

C18H29N5O7 — CID 22657957

IUPAC2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C18H29N5O7/c1-9(24)14(18(29)30)21-15(26)11-4-2-6-22(11)17(28)12-5-3-7-23(12)16(27)10(19)8-13(20)25/h9-12,14,24H,2-8,19H2,1H3,(H2,20,25)(H,21,26)(H,29,30)
InChIKeyPUMDYKKLEFVRCU-UHFFFAOYSA-N
MW427.46 g/mol
LogP-2.88
Rot. Bonds8

About 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 22657957) has the molecular formula C18H29N5O7 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID22657957
Molecular FormulaC18H29N5O7
Molecular Weight427.46 g/mol
Exact Mass427.21
IUPAC Name2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C18H29N5O7/c1-9(24)14(18(29)30)21-15(26)11-4-2-6-22(11)17(28)12-5-3-7-23(12)16(27)10(19)8-13(20)25/h9-12,14,24H,2-8,19H2,1H3,(H2,20,25)(H,21,26)(H,29,30)
InChIKeyPUMDYKKLEFVRCU-UHFFFAOYSA-N
XLogP-2.88
TPSA196.36 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 ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 22657797
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 126684190
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 78046187
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 22655966
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18300234
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-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 22657945
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
2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18260128
4-amino-2-[[1-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18750968
1-[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18252423
2-[[1-[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18482643

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 22657957) is 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is PUMDYKKLEFVRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O7/c1-9(24)14(18(29)30)21-15(26)11-4-2-6-22(11)17(28)12-5-3-7-23(12)16(27)10(19)8-13(20)25/h9-12,14,24H,2-8,19H2,1H3,(H2,20,25)(H,21,26)(H,29,30).
What are the key properties of 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 427.46 g/mol, XLogP of -2.88, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22657957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).