methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate

C16H27N5O6 — CID 155536953

IUPACmethyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N
InChIInChI=1S/C16H27N5O6/c1-9(17)14(24)18-7-12(22)21-6-4-5-11(21)16(26)20-10(2)15(25)19-8-13(23)27-3/h9-11H,4-8,17H2,1-3H3,(H,18,24)(H,19,25)(H,20,26)/t9-,10-,11-/m0/s1
InChIKeyZDBBOXFYCRHCTR-DCAQKATOSA-N
MW385.42 g/mol
LogP-2.77
Rot. Bonds8

About methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate

methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate (PubChem CID 155536953) has the molecular formula C16H27N5O6 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
PubChem CID155536953
Molecular FormulaC16H27N5O6
Molecular Weight385.42 g/mol
Exact Mass385.20
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N
InChIInChI=1S/C16H27N5O6/c1-9(17)14(24)18-7-12(22)21-6-4-5-11(21)16(26)20-10(2)15(25)19-8-13(23)27-3/h9-11H,4-8,17H2,1-3H3,(H,18,24)(H,19,25)(H,20,26)/t9-,10-,11-/m0/s1
InChIKeyZDBBOXFYCRHCTR-DCAQKATOSA-N
XLogP-2.77
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 5-2.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate (CID 155536953) is methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
The InChIKey is ZDBBOXFYCRHCTR-DCAQKATOSA-N. The full InChI is InChI=1S/C16H27N5O6/c1-9(17)14(24)18-7-12(22)21-6-4-5-11(21)16(26)20-10(2)15(25)19-8-13(23)27-3/h9-11H,4-8,17H2,1-3H3,(H,18,24)(H,19,25)(H,20,26)/t9-,10-,11-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate?
methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate has a molecular weight of 385.42 g/mol, XLogP of -2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 155536953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).