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

C23H42N4O8 — CID 10791580

IUPACethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate
SMILESCCOC(=O)C(OC)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H42N4O8/c1-9-33-18(29)16(32-8)17(28)24-14-12-10-11-13-15-25-19(26-20(30)34-22(2,3)4)27-21(31)35-23(5,6)7/h16H,9-15H2,1-8H3,(H,24,28)(H2,25,26,27,30,31)
InChIKeyQMNSKVDAPCKXQD-UHFFFAOYSA-N
MW502.61 g/mol
LogP2.65
Rot. Bonds11

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

ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate (PubChem CID 10791580) has the molecular formula C23H42N4O8 and a molecular weight of 502.61 g/mol. Its IUPAC name is ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate
PubChem CID10791580
Molecular FormulaC23H42N4O8
Molecular Weight502.61 g/mol
Exact Mass502.30
IUPAC Nameethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate
SMILESCCOC(=O)C(OC)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H42N4O8/c1-9-33-18(29)16(32-8)17(28)24-14-12-10-11-13-15-25-19(26-20(30)34-22(2,3)4)27-21(31)35-23(5,6)7/h16H,9-15H2,1-8H3,(H,24,28)(H2,25,26,27,30,31)
InChIKeyQMNSKVDAPCKXQD-UHFFFAOYSA-N
XLogP2.65
TPSA153.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.65
H-Bond Donors ≤ 53
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
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid
CID 10528514
1-(1,1-Dimethylethyl) 14-ethyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-12-oxo-2,4,11-triazatetradec-2-enedioate
CID 10695782
3-[4-[[3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000124
[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043078
3-[8-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid
CID 19043136
3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid
CID 19043163
tert-butyl N-[4-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate
CID 53892548
tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 54282001
1-(1,1-Dimethylethyl) 16-methyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-15-methoxy-14-oxo-2,4,13-triazahexadec-2-enedioate
CID 86750948
tert-butyl N-[4-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate
CID 88386315
tert-butyl N-[4-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate;hydrochloride
CID 88386350

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate?
The IUPAC name of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate (CID 10791580) is ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate?
The canonical SMILES for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate is CCOC(=O)C(OC)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate?
The InChIKey is QMNSKVDAPCKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O8/c1-9-33-18(29)16(32-8)17(28)24-14-12-10-11-13-15-25-19(26-20(30)34-22(2,3)4)27-21(31)35-23(5,6)7/h16H,9-15H2,1-8H3,(H,24,28)(H2,25,26,27,30,31).
What are the key properties of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate?
ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate has a molecular weight of 502.61 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate is sourced from PubChem (CID 10791580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).