dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate

C62H71N4O14P — CID 145228249

IUPACdibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)c(OCC(=O)OCc3ccccc3)c2)o1)C(CC)N(C=O)OC(=O)c1ccc(P)cc1C(C)C.CNC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H50N3O10P.C19H21NO4/c1-5-7-9-14-34(36(6-2)46(27-48)56-43(52)33-18-17-32(57)22-35(33)28(3)4)41(50)44-26-45-42(51)38-20-19-37(55-38)30-15-16-31(23-47)39(21-30)53-25-40(49)54-24-29-12-10-8-11-13-29;1-20-17(19(22)24-14-16-10-6-3-7-11-16)12-18(21)23-13-15-8-4-2-5-9-15/h8,10-13,15-23,27-28,34,36H,5-7,9,14,24-26,57H2,1-4H3,(H,44,50)(H,45,51);2-11,17,20H,12-14H2,1H3
InChIKeyWPPFOWLJOLONCK-UHFFFAOYSA-N
MW1127.24 g/mol
LogP8.97
Rot. Bonds30

About dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate

dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate (PubChem CID 145228249) has the molecular formula C62H71N4O14P and a molecular weight of 1127.24 g/mol. Its IUPAC name is dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namedibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate
PubChem CID145228249
Molecular FormulaC62H71N4O14P
Molecular Weight1127.24 g/mol
Exact Mass1126.47
IUPAC Namedibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)c(OCC(=O)OCc3ccccc3)c2)o1)C(CC)N(C=O)OC(=O)c1ccc(P)cc1C(C)C.CNC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H50N3O10P.C19H21NO4/c1-5-7-9-14-34(36(6-2)46(27-48)56-43(52)33-18-17-32(57)22-35(33)28(3)4)41(50)44-26-45-42(51)38-20-19-37(55-38)30-15-16-31(23-47)39(21-30)53-25-40(49)54-24-29-12-10-8-11-13-29;1-20-17(19(22)24-14-16-10-6-3-7-11-16)12-18(21)23-13-15-8-4-2-5-9-15/h8,10-13,15-23,27-28,34,36H,5-7,9,14,24-26,57H2,1-4H3,(H,44,50)(H,45,51);2-11,17,20H,12-14H2,1H3
InChIKeyWPPFOWLJOLONCK-UHFFFAOYSA-N
XLogP8.97
TPSA235.18 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.24
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate with MolForge

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Related Compounds

dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137361540
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[formyl-(2-methylbenzoyl)oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137361355
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,2-diphenylacetyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137361445
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 163989137
dibenzyl 2-[[4-[5-[[2-[1-[formyl-(2-methylcyclopropanecarbonyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137360920
[[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate
CID 159398342
dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 137361603
dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137361518
dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 137361633
1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 137361716
2-[5-[5-[[2-[1-[1-(ethylamino)ethenoxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-formylphenoxy]acetic acid;2-(methylamino)butanedioic acid
CID 145228244
2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137360842

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate?
The IUPAC name of dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate (CID 145228249) is dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate.
What is the SMILES notation for dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate?
The canonical SMILES for dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C=O)c(OCC(=O)OCc3ccccc3)c2)o1)C(CC)N(C=O)OC(=O)c1ccc(P)cc1C(C)C.CNC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate?
The InChIKey is WPPFOWLJOLONCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N3O10P.C19H21NO4/c1-5-7-9-14-34(36(6-2)46(27-48)56-43(52)33-18-17-32(57)22-35(33)28(3)4)41(50)44-26-45-42(51)38-20-19-37(55-38)30-15-16-31(23-47)39(21-30)53-25-40(49)54-24-29-12-10-8-11-13-29;1-20-17(19(22)24-14-16-10-6-3-7-11-16)12-18(21)23-13-15-8-4-2-5-9-15/h8,10-13,15-23,27-28,34,36H,5-7,9,14,24-26,57H2,1-4H3,(H,44,50)(H,45,51);2-11,17,20H,12-14H2,1H3.
What are the key properties of dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate?
dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate has a molecular weight of 1127.24 g/mol, XLogP of 8.97, 30 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(methylamino)butanedioate;[formyl-[4-[[[5-[4-formyl-3-(2-oxo-2-phenylmethoxyethoxy)phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]amino] 4-phosphanyl-2-propan-2-ylbenzoate is sourced from PubChem (CID 145228249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).