ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate

C25H40N2O10 — CID 135222481

IUPACethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate
SMILESC=CC(CCN(C(=O)OC(C)(C)C)C(=O)C(=O)OCC)CCN(C(=O)OC(C)(C)C)C(=O)C(=O)OCC
InChIInChI=1S/C25H40N2O10/c1-10-17(13-15-26(18(28)20(30)34-11-2)22(32)36-24(4,5)6)14-16-27(19(29)21(31)35-12-3)23(33)37-25(7,8)9/h10,17H,1,11-16H2,2-9H3
InChIKeyHUWYADZAPYLSIE-UHFFFAOYSA-N
MW528.60 g/mol
LogP3.22
Rot. Bonds9

About ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate

ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate (PubChem CID 135222481) has the molecular formula C25H40N2O10 and a molecular weight of 528.60 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate
PubChem CID135222481
Molecular FormulaC25H40N2O10
Molecular Weight528.60 g/mol
Exact Mass528.27
IUPAC Nameethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate
SMILESC=CC(CCN(C(=O)OC(C)(C)C)C(=O)C(=O)OCC)CCN(C(=O)OC(C)(C)C)C(=O)C(=O)OCC
InChIInChI=1S/C25H40N2O10/c1-10-17(13-15-26(18(28)20(30)34-11-2)22(32)36-24(4,5)6)14-16-27(19(29)21(31)35-12-3)23(33)37-25(7,8)9/h10,17H,1,11-16H2,2-9H3
InChIKeyHUWYADZAPYLSIE-UHFFFAOYSA-N
XLogP3.22
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate with MolForge

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Related Compounds

tert-butyl N-hex-1-en-3-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 14143447
tert-butyl N-ethyl-N-(3-methylbutyl)carbamate;prop-1-ene
CID 143879621
ethyl 2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-oxoacetate
CID 87224078
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 11265362
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-[(3R)-4-hydroxy-3-methylbutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 88904676
tert-butyl N-(6-aminohexyl)-N-(2-methylprop-2-enoyl)carbamate
CID 102248472
4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 88742479
ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
1-O-ethyl 7-O-methyl (Z,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhept-2-enedioate
CID 59050686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate (CID 135222481) is ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate is C=CC(CCN(C(=O)OC(C)(C)C)C(=O)C(=O)OCC)CCN(C(=O)OC(C)(C)C)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate?
The InChIKey is HUWYADZAPYLSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O10/c1-10-17(13-15-26(18(28)20(30)34-11-2)22(32)36-24(4,5)6)14-16-27(19(29)21(31)35-12-3)23(33)37-25(7,8)9/h10,17H,1,11-16H2,2-9H3.
What are the key properties of ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate?
ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate has a molecular weight of 528.60 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate is sourced from PubChem (CID 135222481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).