methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate

C32H56N2O9 — CID 157466990

IUPACmethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate
SMILESC.C.COCCOCCCCC(=O)CNC(=O)C(CC(=O)OCCOCCCNC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C30H48N2O9.2CH4/c1-30(2,3)41-29(36)31-14-10-16-39-19-20-40-27(34)22-25(21-24-11-6-5-7-12-24)28(35)32-23-26(33)13-8-9-15-38-18-17-37-4;;/h5-7,11-12,25H,8-10,13-23H2,1-4H3,(H,31,36)(H,32,35);2*1H4
InChIKeyBUPCWBMNAWIYCR-UHFFFAOYSA-N
MW612.81 g/mol
LogP4.50
Rot. Bonds22

About methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate

methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate (PubChem CID 157466990) has the molecular formula C32H56N2O9 and a molecular weight of 612.81 g/mol. Its IUPAC name is methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate
PubChem CID157466990
Molecular FormulaC32H56N2O9
Molecular Weight612.81 g/mol
Exact Mass612.40
IUPAC Namemethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate
SMILESC.C.COCCOCCCCC(=O)CNC(=O)C(CC(=O)OCCOCCCNC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C30H48N2O9.2CH4/c1-30(2,3)41-29(36)31-14-10-16-39-19-20-40-27(34)22-25(21-24-11-6-5-7-12-24)28(35)32-23-26(33)13-8-9-15-38-18-17-37-4;;/h5-7,11-12,25H,8-10,13-23H2,1-4H3,(H,31,36)(H,32,35);2*1H4
InChIKeyBUPCWBMNAWIYCR-UHFFFAOYSA-N
XLogP4.50
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.81
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[6-(2-methoxyethoxy)-2-oxohexyl]-3-phenylpropanamide;methane
CID 157084675
tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
CID 58406255
2-amino-N-[6-(3-hydroxypropoxy)-2-oxohexyl]-3-phenylpropanamide;methane
CID 165007048
(2R)-2-amino-N-[4-(2-methoxyethoxy)butyl]-3-phenylpropanamide
CID 103796209
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate
CID 11569485
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
2-(aminomethyl)-3-phenyl-N-(3-propoxypropyl)propanamide
CID 82940849

Frequently Asked Questions

What is the IUPAC name of methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate?
The IUPAC name of methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate (CID 157466990) is methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate.
What is the SMILES notation for methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate?
The canonical SMILES for methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate is C.C.COCCOCCCCC(=O)CNC(=O)C(CC(=O)OCCOCCCNC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate?
The InChIKey is BUPCWBMNAWIYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O9.2CH4/c1-30(2,3)41-29(36)31-14-10-16-39-19-20-40-27(34)22-25(21-24-11-6-5-7-12-24)28(35)32-23-26(33)13-8-9-15-38-18-17-37-4;;/h5-7,11-12,25H,8-10,13-23H2,1-4H3,(H,31,36)(H,32,35);2*1H4.
What are the key properties of methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate?
methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate has a molecular weight of 612.81 g/mol, XLogP of 4.50, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl 3-benzyl-4-[[6-(2-methoxyethoxy)-2-oxohexyl]amino]-4-oxobutanoate is sourced from PubChem (CID 157466990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).