(2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide

C17H33N5O5S — CID 134950127

IUPAC(2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide
SMILESCNCC(=O)N(C)CC(=O)N(CCOC)CC(=O)N[C@H](CCSC)C(=O)NC
InChIInChI=1S/C17H33N5O5S/c1-18-10-15(24)21(3)12-16(25)22(7-8-27-4)11-14(23)20-13(6-9-28-5)17(26)19-2/h13,18H,6-12H2,1-5H3,(H,19,26)(H,20,23)/t13-/m1/s1
InChIKeyLXSHUAGVULCOTI-CYBMUJFWSA-N
MW419.55 g/mol
LogP-1.88
Rot. Bonds14

About (2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide

(2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide (PubChem CID 134950127) has the molecular formula C17H33N5O5S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide
PubChem CID134950127
Molecular FormulaC17H33N5O5S
Molecular Weight419.55 g/mol
Exact Mass419.22
IUPAC Name(2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide
SMILESCNCC(=O)N(C)CC(=O)N(CCOC)CC(=O)N[C@H](CCSC)C(=O)NC
InChIInChI=1S/C17H33N5O5S/c1-18-10-15(24)21(3)12-16(25)22(7-8-27-4)11-14(23)20-13(6-9-28-5)17(26)19-2/h13,18H,6-12H2,1-5H3,(H,19,26)(H,20,23)/t13-/m1/s1
InChIKeyLXSHUAGVULCOTI-CYBMUJFWSA-N
XLogP-1.88
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide (CID 134950127) is (2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide is CNCC(=O)N(C)CC(=O)N(CCOC)CC(=O)N[C@H](CCSC)C(=O)NC.
What is the InChIKey of (2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is LXSHUAGVULCOTI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H33N5O5S/c1-18-10-15(24)21(3)12-16(25)22(7-8-27-4)11-14(23)20-13(6-9-28-5)17(26)19-2/h13,18H,6-12H2,1-5H3,(H,19,26)(H,20,23)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide?
(2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 419.55 g/mol, XLogP of -1.88, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-methoxyethyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 134950127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).