ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate

C19H32N4O6 — CID 167001041

IUPACethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N(C)CC(=O)OCC
InChIInChI=1S/C19H32N4O6/c1-6-29-17(26)11-23(5)19(28)15(8-7-14(25)10-20)22-18(27)16(9-12(2)3)21-13(4)24/h10,12,15-16,20H,6-9,11H2,1-5H3,(H,21,24)(H,22,27)/b20-10+/t15-,16-/m0/s1
InChIKeySTNWFOIHIYUROA-NPYWETPNSA-N
MW412.49 g/mol
LogP0.04
Rot. Bonds13

About ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate

ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate (PubChem CID 167001041) has the molecular formula C19H32N4O6 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate
PubChem CID167001041
Molecular FormulaC19H32N4O6
Molecular Weight412.49 g/mol
Exact Mass412.23
IUPAC Nameethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N(C)CC(=O)OCC
InChIInChI=1S/C19H32N4O6/c1-6-29-17(26)11-23(5)19(28)15(8-7-14(25)10-20)22-18(27)16(9-12(2)3)21-13(4)24/h10,12,15-16,20H,6-9,11H2,1-5H3,(H,21,24)(H,22,27)/b20-10+/t15-,16-/m0/s1
InChIKeySTNWFOIHIYUROA-NPYWETPNSA-N
XLogP0.04
TPSA145.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate (CID 167001041) is ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N(C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate?
The InChIKey is STNWFOIHIYUROA-NPYWETPNSA-N. The full InChI is InChI=1S/C19H32N4O6/c1-6-29-17(26)11-23(5)19(28)15(8-7-14(25)10-20)22-18(27)16(9-12(2)3)21-13(4)24/h10,12,15-16,20H,6-9,11H2,1-5H3,(H,21,24)(H,22,27)/b20-10+/t15-,16-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate?
ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate has a molecular weight of 412.49 g/mol, XLogP of 0.04, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-imino-5-oxohexanoyl]-methylamino]acetate is sourced from PubChem (CID 167001041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).