ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate

C22H41N5O7 — CID 10624837

IUPACethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H41N5O7/c1-8-32-17(29)15(23)16(28)24-13-11-9-10-12-14-25-18(26-19(30)33-21(2,3)4)27-20(31)34-22(5,6)7/h15H,8-14,23H2,1-7H3,(H,24,28)(H2,25,26,27,30,31)
InChIKeyYSFCTIVPFIBDJV-UHFFFAOYSA-N
MW487.60 g/mol
LogP1.96
Rot. Bonds10

About ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate

ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate (PubChem CID 10624837) has the molecular formula C22H41N5O7 and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate
PubChem CID10624837
Molecular FormulaC22H41N5O7
Molecular Weight487.60 g/mol
Exact Mass487.30
IUPAC Nameethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H41N5O7/c1-8-32-17(29)15(23)16(28)24-13-11-9-10-12-14-25-18(26-19(30)33-21(2,3)4)27-20(31)34-22(5,6)7/h15H,8-14,23H2,1-7H3,(H,24,28)(H2,25,26,27,30,31)
InChIKeyYSFCTIVPFIBDJV-UHFFFAOYSA-N
XLogP1.96
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoate
CID 10553079
1-(1,1-Dimethylethyl) 14-ethyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-12-oxo-2,4,11-triazatetradec-2-enedioate
CID 10695782
Ethyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoate
CID 88424553
Ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate
CID 10529400
Ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate
CID 10530238
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethyl-3-oxopropanoate
CID 10577332
2-Acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
CID 10577358
2-Amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
CID 10671623
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methyl-3-oxopropanoate
CID 10791114
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]amino]hexyl]carbamate
CID 109734233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate (CID 10624837) is ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate?
The InChIKey is YSFCTIVPFIBDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O7/c1-8-32-17(29)15(23)16(28)24-13-11-9-10-12-14-25-18(26-19(30)33-21(2,3)4)27-20(31)34-22(5,6)7/h15H,8-14,23H2,1-7H3,(H,24,28)(H2,25,26,27,30,31).
What are the key properties of ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate?
ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate has a molecular weight of 487.60 g/mol, XLogP of 1.96, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate is sourced from PubChem (CID 10624837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).