methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate

C40H59N3O22 — CID 102410348

IUPACmethyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate
SMILESCOC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)NC(=O)c1cc(C(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C40H59N3O22/c1-54-31(44)7-13-60-22-39(23-61-14-8-32(45)55-2,24-62-15-9-33(46)56-3)41-37(50)28-19-29(21-30(20-28)43(52)53)38(51)42-40(25-63-16-10-34(47)57-4,26-64-17-11-35(48)58-5)27-65-18-12-36(49)59-6/h19-21H,7-18,22-27H2,1-6H3,(H,41,50)(H,42,51)
InChIKeyZGHYCAOYDVETSH-UHFFFAOYSA-N
MW933.91 g/mol
LogP0.01
Rot. Bonds35

About methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate

methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate (PubChem CID 102410348) has the molecular formula C40H59N3O22 and a molecular weight of 933.91 g/mol. Its IUPAC name is methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate
PubChem CID102410348
Molecular FormulaC40H59N3O22
Molecular Weight933.91 g/mol
Exact Mass933.36
IUPAC Namemethyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate
SMILESCOC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)NC(=O)c1cc(C(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C40H59N3O22/c1-54-31(44)7-13-60-22-39(23-61-14-8-32(45)55-2,24-62-15-9-33(46)56-3)41-37(50)28-19-29(21-30(20-28)43(52)53)38(51)42-40(25-63-16-10-34(47)57-4,26-64-17-11-35(48)58-5)27-65-18-12-36(49)59-6/h19-21H,7-18,22-27H2,1-6H3,(H,41,50)(H,42,51)
InChIKeyZGHYCAOYDVETSH-UHFFFAOYSA-N
XLogP0.01
TPSA314.52 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.91
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate with MolForge

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Related Compounds

3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 15011250
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
N-(2-methylbutan-2-yl)-3,5-dinitrobenzamide
CID 7994128
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
CID 107845619
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid
CID 90220164
3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid
CID 70623675
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
methyl 3-nitro-5-(thiolan-2-ylmethylcarbamoyl)benzoate
CID 166216897

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate?
The IUPAC name of methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate (CID 102410348) is methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate?
The canonical SMILES for methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate is COC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)NC(=O)c1cc(C(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate?
The InChIKey is ZGHYCAOYDVETSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N3O22/c1-54-31(44)7-13-60-22-39(23-61-14-8-32(45)55-2,24-62-15-9-33(46)56-3)41-37(50)28-19-29(21-30(20-28)43(52)53)38(51)42-40(25-63-16-10-34(47)57-4,26-64-17-11-35(48)58-5)27-65-18-12-36(49)59-6/h19-21H,7-18,22-27H2,1-6H3,(H,41,50)(H,42,51).
What are the key properties of methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate?
methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate has a molecular weight of 933.91 g/mol, XLogP of 0.01, 35 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]carbamoyl]-5-nitrobenzoyl]amino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate is sourced from PubChem (CID 102410348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).