5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

C19H31N5O8S — CID 19999184

IUPAC5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H31N5O8S/c1-33-8-6-10(20)18(30)24-7-2-3-13(24)17(29)23-12(9-15(26)27)16(28)22-11(19(31)32)4-5-14(21)25/h10-13H,2-9,20H2,1H3,(H2,21,25)(H,22,28)(H,23,29)(H,26,27)(H,31,32)
InChIKeyKQUJZRXNZLQRAI-UHFFFAOYSA-N
MW489.55 g/mol
LogP-2.15
Rot. Bonds14

About 5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 19999184) has the molecular formula C19H31N5O8S and a molecular weight of 489.55 g/mol. Its IUPAC name is 5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
PubChem CID19999184
Molecular FormulaC19H31N5O8S
Molecular Weight489.55 g/mol
Exact Mass489.19
IUPAC Name5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H31N5O8S/c1-33-8-6-10(20)18(30)24-7-2-3-13(24)17(29)23-12(9-15(26)27)16(28)22-11(19(31)32)4-5-14(21)25/h10-13H,2-9,20H2,1H3,(H2,21,25)(H,22,28)(H,23,29)(H,26,27)(H,31,32)
InChIKeyKQUJZRXNZLQRAI-UHFFFAOYSA-N
XLogP-2.15
TPSA222.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 5-2.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
5-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22657907
3-amino-4-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252161
2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22657906
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-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18482609
6-amino-2-[[4-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 19999169
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
2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22698300

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (CID 19999184) is 5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is CSCCC(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is KQUJZRXNZLQRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O8S/c1-33-8-6-10(20)18(30)24-7-2-3-13(24)17(29)23-12(9-15(26)27)16(28)22-11(19(31)32)4-5-14(21)25/h10-13H,2-9,20H2,1H3,(H2,21,25)(H,22,28)(H,23,29)(H,26,27)(H,31,32).
What are the key properties of 5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 489.55 g/mol, XLogP of -2.15, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19999184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).