ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate

C16H26N6O6 — CID 142574660

IUPACethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1nc(N)c(C(=O)N[C@@H](C)C(O)OCC)nc1N
InChIInChI=1S/C16H26N6O6/c1-5-27-15(25)7(3)19-13(23)9-11(17)22-10(12(18)21-9)14(24)20-8(4)16(26)28-6-2/h7-8,15,25H,5-6H2,1-4H3,(H2,18,21)(H2,17,22)(H,19,23)(H,20,24)/t7-,8-,15?/m0/s1
InChIKeyODUIZVANIDYEDC-UHNCYFFSSA-N
MW398.42 g/mol
LogP-1.20
Rot. Bonds9

About ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate

ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate (PubChem CID 142574660) has the molecular formula C16H26N6O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate
PubChem CID142574660
Molecular FormulaC16H26N6O6
Molecular Weight398.42 g/mol
Exact Mass398.19
IUPAC Nameethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1nc(N)c(C(=O)N[C@@H](C)C(O)OCC)nc1N
InChIInChI=1S/C16H26N6O6/c1-5-27-15(25)7(3)19-13(23)9-11(17)22-10(12(18)21-9)14(24)20-8(4)16(26)28-6-2/h7-8,15,25H,5-6H2,1-4H3,(H2,18,21)(H2,17,22)(H,19,23)(H,20,24)/t7-,8-,15?/m0/s1
InChIKeyODUIZVANIDYEDC-UHNCYFFSSA-N
XLogP-1.20
TPSA191.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate (CID 142574660) is ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)c1nc(N)c(C(=O)N[C@@H](C)C(O)OCC)nc1N.
What is the InChIKey of ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate?
The InChIKey is ODUIZVANIDYEDC-UHNCYFFSSA-N. The full InChI is InChI=1S/C16H26N6O6/c1-5-27-15(25)7(3)19-13(23)9-11(17)22-10(12(18)21-9)14(24)20-8(4)16(26)28-6-2/h7-8,15,25H,5-6H2,1-4H3,(H2,18,21)(H2,17,22)(H,19,23)(H,20,24)/t7-,8-,15?/m0/s1.
What are the key properties of ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate?
ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate has a molecular weight of 398.42 g/mol, XLogP of -1.20, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 142574660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).