4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C17H28N6O8 — CID 18483036

IUPAC4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H28N6O8/c18-8(3-4-12(19)25)14(27)22-10(7-24)16(29)23-5-1-2-11(23)15(28)21-9(17(30)31)6-13(20)26/h8-11,24H,1-7,18H2,(H2,19,25)(H2,20,26)(H,21,28)(H,22,27)(H,30,31)
InChIKeyNOZCUTKDZKGALX-UHFFFAOYSA-N
MW444.45 g/mol
LogP-4.51
Rot. Bonds12

About 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18483036) has the molecular formula C17H28N6O8 and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18483036
Molecular FormulaC17H28N6O8
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H28N6O8/c18-8(3-4-12(19)25)14(27)22-10(7-24)16(29)23-5-1-2-11(23)15(28)21-9(17(30)31)6-13(20)26/h8-11,24H,1-7,18H2,(H2,19,25)(H2,20,26)(H,21,28)(H,22,27)(H,30,31)
InChIKeyNOZCUTKDZKGALX-UHFFFAOYSA-N
XLogP-4.51
TPSA248.24 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 5-4.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18483037
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18483049
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 11397611
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18481037
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22658344
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18477845
(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-5-amino-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11411075
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
6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18478256
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-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18477864
5-amino-2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18304973

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18483036) is 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is NC(=O)CCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is NOZCUTKDZKGALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O8/c18-8(3-4-12(19)25)14(27)22-10(7-24)16(29)23-5-1-2-11(23)15(28)21-9(17(30)31)6-13(20)26/h8-11,24H,1-7,18H2,(H2,19,25)(H2,20,26)(H,21,28)(H,22,27)(H,30,31).
What are the key properties of 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 444.45 g/mol, XLogP of -4.51, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18483036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).