(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid

C22H41N4O5S+ — CID 163409985

IUPAC(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C22H40N4O5S/c1-13(2)11-17(21(29)26-18(22(30)31)12-14(3)4)25-20(28)16(8-10-32-5)24-19(27)15-7-6-9-23-15/h13-18,23H,6-12H2,1-5H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/p+1/t15-,16-,17-,18-/m0/s1
InChIKeyJNYQUPITDNLFPX-XSLAGTTESA-O
MW473.66 g/mol
LogP0.10
Rot. Bonds14

About (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 163409985) has the molecular formula C22H41N4O5S+ and a molecular weight of 473.66 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid
PubChem CID163409985
Molecular FormulaC22H41N4O5S+
Molecular Weight473.66 g/mol
Exact Mass473.28
IUPAC Name(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C22H40N4O5S/c1-13(2)11-17(21(29)26-18(22(30)31)12-14(3)4)25-20(28)16(8-10-32-5)24-19(27)15-7-6-9-23-15/h13-18,23H,6-12H2,1-5H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/p+1/t15-,16-,17-,18-/m0/s1
InChIKeyJNYQUPITDNLFPX-XSLAGTTESA-O
XLogP0.10
TPSA141.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid (CID 163409985) is (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid?
The InChIKey is JNYQUPITDNLFPX-XSLAGTTESA-O. The full InChI is InChI=1S/C22H40N4O5S/c1-13(2)11-17(21(29)26-18(22(30)31)12-14(3)4)25-20(28)16(8-10-32-5)24-19(27)15-7-6-9-23-15/h13-18,23H,6-12H2,1-5H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/p+1/t15-,16-,17-,18-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 473.66 g/mol, XLogP of 0.10, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 163409985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).