3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C18H29N5O9 — CID 18252225

IUPAC3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C18H29N5O9/c1-8(24)14(18(31)32)22-15(28)10(4-5-12(20)25)21-16(29)11-3-2-6-23(11)17(30)9(19)7-13(26)27/h8-11,14,24H,2-7,19H2,1H3,(H2,20,25)(H,21,29)(H,22,28)(H,26,27)(H,31,32)
InChIKeyWINUGUTYNXCNPZ-UHFFFAOYSA-N
MW459.46 g/mol
LogP-3.52
Rot. Bonds12

About 3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 18252225) has the molecular formula C18H29N5O9 and a molecular weight of 459.46 g/mol. Its IUPAC name is 3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID18252225
Molecular FormulaC18H29N5O9
Molecular Weight459.46 g/mol
Exact Mass459.20
IUPAC Name3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C18H29N5O9/c1-8(24)14(18(31)32)22-15(28)10(4-5-12(20)25)21-16(29)11-3-2-6-23(11)17(30)9(19)7-13(26)27/h8-11,14,24H,2-7,19H2,1H3,(H2,20,25)(H,21,29)(H,22,28)(H,26,27)(H,31,32)
InChIKeyWINUGUTYNXCNPZ-UHFFFAOYSA-N
XLogP-3.52
TPSA242.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 5-3.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid with MolForge

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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
2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18300073
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
2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18482433
2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18260128
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252213
2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22657784
3-amino-4-[2-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252221
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252189
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18252414
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 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) is 3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is WINUGUTYNXCNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O9/c1-8(24)14(18(31)32)22-15(28)10(4-5-12(20)25)21-16(29)11-3-2-6-23(11)17(30)9(19)7-13(26)27/h8-11,14,24H,2-7,19H2,1H3,(H2,20,25)(H,21,29)(H,22,28)(H,26,27)(H,31,32).
What are the key properties of 3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 459.46 g/mol, XLogP of -3.52, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18252225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).