ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride

C16H31Cl2N3O4 — CID 171150102

IUPACethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride
SMILESCCOC(=O)C1=CC(OC(CC)CC)C(NC(=O)CN)C(N)C1.Cl.Cl
InChIInChI=1S/C16H29N3O4.2ClH/c1-4-11(5-2)23-13-8-10(16(21)22-6-3)7-12(18)15(13)19-14(20)9-17;;/h8,11-13,15H,4-7,9,17-18H2,1-3H3,(H,19,20);2*1H
InChIKeyJBFZEJHIFVNHGL-UHFFFAOYSA-N
MW400.35 g/mol
LogP1.07
Rot. Bonds8

About ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride

ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride (PubChem CID 171150102) has the molecular formula C16H31Cl2N3O4 and a molecular weight of 400.35 g/mol. Its IUPAC name is ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride
PubChem CID171150102
Molecular FormulaC16H31Cl2N3O4
Molecular Weight400.35 g/mol
Exact Mass399.17
IUPAC Nameethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride
SMILESCCOC(=O)C1=CC(OC(CC)CC)C(NC(=O)CN)C(N)C1.Cl.Cl
InChIInChI=1S/C16H29N3O4.2ClH/c1-4-11(5-2)23-13-8-10(16(21)22-6-3)7-12(18)15(13)19-14(20)9-17;;/h8,11-13,15H,4-7,9,17-18H2,1-3H3,(H,19,20);2*1H
InChIKeyJBFZEJHIFVNHGL-UHFFFAOYSA-N
XLogP1.07
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride?
The IUPAC name of ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride (CID 171150102) is ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride is CCOC(=O)C1=CC(OC(CC)CC)C(NC(=O)CN)C(N)C1.Cl.Cl.
What is the InChIKey of ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride?
The InChIKey is JBFZEJHIFVNHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4.2ClH/c1-4-11(5-2)23-13-8-10(16(21)22-6-3)7-12(18)15(13)19-14(20)9-17;;/h8,11-13,15H,4-7,9,17-18H2,1-3H3,(H,19,20);2*1H.
What are the key properties of ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride?
ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride has a molecular weight of 400.35 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride is sourced from PubChem (CID 171150102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).