methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate

C30H48N4O10 — CID 10841622

IUPACmethyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate
SMILESC=CCN(CC(=O)N(C/C=C/CN(CC(=O)OC)C(=O)CN(CC=C)C(=O)OC(C)(C)C)CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C30H48N4O10/c1-11-15-33(27(39)43-29(3,4)5)19-23(35)31(21-25(37)41-9)17-13-14-18-32(22-26(38)42-10)24(36)20-34(16-12-2)28(40)44-30(6,7)8/h11-14H,1-2,15-22H2,3-10H3/b14-13+
InChIKeyVRHBCGXXMVZZMH-BUHFOSPRSA-N
MW624.73 g/mol
LogP2.39
Rot. Bonds16

About methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate

methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate (PubChem CID 10841622) has the molecular formula C30H48N4O10 and a molecular weight of 624.73 g/mol. Its IUPAC name is methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate
PubChem CID10841622
Molecular FormulaC30H48N4O10
Molecular Weight624.73 g/mol
Exact Mass624.34
IUPAC Namemethyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate
SMILESC=CCN(CC(=O)N(C/C=C/CN(CC(=O)OC)C(=O)CN(CC=C)C(=O)OC(C)(C)C)CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C30H48N4O10/c1-11-15-33(27(39)43-29(3,4)5)19-23(35)31(21-25(37)41-9)17-13-14-18-32(22-26(38)42-10)24(36)20-34(16-12-2)28(40)44-30(6,7)8/h11-14H,1-2,15-22H2,3-10H3/b14-13+
InChIKeyVRHBCGXXMVZZMH-BUHFOSPRSA-N
XLogP2.39
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.73
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate (CID 10841622) is methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate is C=CCN(CC(=O)N(C/C=C/CN(CC(=O)OC)C(=O)CN(CC=C)C(=O)OC(C)(C)C)CC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate?
The InChIKey is VRHBCGXXMVZZMH-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H48N4O10/c1-11-15-33(27(39)43-29(3,4)5)19-23(35)31(21-25(37)41-9)17-13-14-18-32(22-26(38)42-10)24(36)20-34(16-12-2)28(40)44-30(6,7)8/h11-14H,1-2,15-22H2,3-10H3/b14-13+.
What are the key properties of methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate?
methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate has a molecular weight of 624.73 g/mol, XLogP of 2.39, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-4-[(2-methoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]but-2-enyl]-[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]acetate is sourced from PubChem (CID 10841622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).