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

C30H48N4O10 — CID 10770221

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

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

methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate (PubChem CID 10770221) has the molecular formula C30H48N4O10 and a molecular weight of 624.73 g/mol. Its IUPAC name is methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate
PubChem CID10770221
Molecular FormulaC30H48N4O10
Molecular Weight624.73 g/mol
Exact Mass624.34
IUPAC Namemethyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC)C(=O)CN(C/C=C/CN(CC(=O)N(CC=C)CC(=O)OC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H48N4O10/c1-11-15-31(21-25(37)41-9)23(35)19-33(27(39)43-29(3,4)5)17-13-14-18-34(28(40)44-30(6,7)8)20-24(36)32(16-12-2)22-26(38)42-10/h11-14H,1-2,15-22H2,3-10H3/b14-13+
InChIKeyQWHWXCBYODMNRM-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-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate?
The IUPAC name of methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate (CID 10770221) is methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate?
The canonical SMILES for methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate is C=CCN(CC(=O)OC)C(=O)CN(C/C=C/CN(CC(=O)N(CC=C)CC(=O)OC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate?
The InChIKey is QWHWXCBYODMNRM-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H48N4O10/c1-11-15-31(21-25(37)41-9)23(35)19-33(27(39)43-29(3,4)5)17-13-14-18-34(28(40)44-30(6,7)8)20-24(36)32(16-12-2)22-26(38)42-10/h11-14H,1-2,15-22H2,3-10H3/b14-13+.
What are the key properties of methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate?
methyl 2-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]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-[[2-[[(E)-4-[[2-[(2-methoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-prop-2-enylamino]acetate is sourced from PubChem (CID 10770221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).