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

C17H29N5O6S — CID 18313322

IUPAC5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C17H29N5O6S/c1-29-8-6-10(18)15(25)20-9-14(24)22-7-2-3-12(22)16(26)21-11(17(27)28)4-5-13(19)23/h10-12H,2-9,18H2,1H3,(H2,19,23)(H,20,25)(H,21,26)(H,27,28)
InChIKeyHSBYHPUIGKODBM-UHFFFAOYSA-N
MW431.52 g/mol
LogP-1.99
Rot. Bonds12

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

5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 18313322) has the molecular formula C17H29N5O6S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID18313322
Molecular FormulaC17H29N5O6S
Molecular Weight431.52 g/mol
Exact Mass431.18
IUPAC Name5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C17H29N5O6S/c1-29-8-6-10(18)15(25)20-9-14(24)22-7-2-3-12(22)16(26)21-11(17(27)28)4-5-13(19)23/h10-12H,2-9,18H2,1H3,(H2,19,23)(H,20,25)(H,21,26)(H,27,28)
InChIKeyHSBYHPUIGKODBM-UHFFFAOYSA-N
XLogP-1.99
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 5-1.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18313319
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18313326
2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18312929
5-amino-2-[[5-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19999244
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 71589512
5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19999184
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
2-[[5-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238263
2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18221121
4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18425108
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18482609

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 18313322) is 5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is HSBYHPUIGKODBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O6S/c1-29-8-6-10(18)15(25)20-9-14(24)22-7-2-3-12(22)16(26)21-11(17(27)28)4-5-13(19)23/h10-12H,2-9,18H2,1H3,(H2,19,23)(H,20,25)(H,21,26)(H,27,28).
What are the key properties of 5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 431.52 g/mol, XLogP of -1.99, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18313322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).