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

C18H31N5O7S — CID 18482609

IUPAC2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H31N5O7S/c1-31-8-6-11(15(26)22-12(9-24)18(29)30)21-16(27)13-3-2-7-23(13)17(28)10(19)4-5-14(20)25/h10-13,24H,2-9,19H2,1H3,(H2,20,25)(H,21,27)(H,22,26)(H,29,30)
InChIKeyVKJLOVNGRXBQCB-UHFFFAOYSA-N
MW461.54 g/mol
LogP-2.63
Rot. Bonds13

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

2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18482609) has the molecular formula C18H31N5O7S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18482609
Molecular FormulaC18H31N5O7S
Molecular Weight461.54 g/mol
Exact Mass461.19
IUPAC Name2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H31N5O7S/c1-31-8-6-11(15(26)22-12(9-24)18(29)30)21-16(27)13-3-2-7-23(13)17(28)10(19)4-5-14(20)25/h10-13,24H,2-9,19H2,1H3,(H2,20,25)(H,21,27)(H,22,26)(H,29,30)
InChIKeyVKJLOVNGRXBQCB-UHFFFAOYSA-N
XLogP-2.63
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 5-2.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

4-amino-5-[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698431
5-amino-2-[[5-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19999244
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
5-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22657907
6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18482605
4-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 19999420
5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19999184
2-[[5-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238263
4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698250
2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18312929
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 19999421
2-[[5-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18750818

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid (CID 18482609) is 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid is CSCCC(NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is VKJLOVNGRXBQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O7S/c1-31-8-6-11(15(26)22-12(9-24)18(29)30)21-16(27)13-3-2-7-23(13)17(28)10(19)4-5-14(20)25/h10-13,24H,2-9,19H2,1H3,(H2,20,25)(H,21,27)(H,22,26)(H,29,30).
What are the key properties of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 461.54 g/mol, XLogP of -2.63, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18482609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).