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

C17H27N5O9 — CID 22658344

IUPAC2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESNC(=O)CC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H27N5O9/c18-8(6-12(19)24)14(27)21-10(7-23)16(29)22-5-1-2-11(22)15(28)20-9(17(30)31)3-4-13(25)26/h8-11,23H,1-7,18H2,(H2,19,24)(H,20,28)(H,21,27)(H,25,26)(H,30,31)
InChIKeyWCZIRHDMKDUEGU-UHFFFAOYSA-N
MW445.43 g/mol
LogP-3.91
Rot. Bonds12

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

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 22658344) has the molecular formula C17H27N5O9 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID22658344
Molecular FormulaC17H27N5O9
Molecular Weight445.43 g/mol
Exact Mass445.18
IUPAC Name2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESNC(=O)CC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H27N5O9/c18-8(6-12(19)24)14(27)21-10(7-23)16(29)22-5-1-2-11(22)15(28)20-9(17(30)31)3-4-13(25)26/h8-11,23H,1-7,18H2,(H2,19,24)(H,20,28)(H,21,27)(H,25,26)(H,30,31)
InChIKeyWCZIRHDMKDUEGU-UHFFFAOYSA-N
XLogP-3.91
TPSA242.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 5-3.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22653959
2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18247986
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18483036
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18483037
2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 22653558
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18483049
2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22650375
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
5-amino-2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22704719
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 175692056
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 22658344) is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is NC(=O)CC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is WCZIRHDMKDUEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O9/c18-8(6-12(19)24)14(27)21-10(7-23)16(29)22-5-1-2-11(22)15(28)20-9(17(30)31)3-4-13(25)26/h8-11,23H,1-7,18H2,(H2,19,24)(H,20,28)(H,21,27)(H,25,26)(H,30,31).
What are the key properties of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 445.43 g/mol, XLogP of -3.91, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 22658344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).