methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate

C39H50N4O11 — CID 141460909

IUPACmethyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)OC)CC(=O)OC)c(OCC)c2)o1)[C@@H](CC)C(=O)NOCc1ccccc1
InChIInChI=1S/C39H50N4O11/c1-6-9-11-16-29(28(7-2)37(47)42-53-24-26-14-12-10-13-15-26)36(46)40-25-41-38(48)32-20-19-31(54-32)27-17-18-30(33(21-27)52-8-3)39(49)43(22-34(44)50-4)23-35(45)51-5/h10,12-15,17-21,28-29H,6-9,11,16,22-25H2,1-5H3,(H,40,46)(H,41,48)(H,42,47)/t28-,29-/m1/s1
InChIKeyKWUNXQRFBSWKKN-FQLXRVMXSA-N
MW750.85 g/mol
LogP4.41
Rot. Bonds22

About methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 141460909) has the molecular formula C39H50N4O11 and a molecular weight of 750.85 g/mol. Its IUPAC name is methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID141460909
Molecular FormulaC39H50N4O11
Molecular Weight750.85 g/mol
Exact Mass750.35
IUPAC Namemethyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)OC)CC(=O)OC)c(OCC)c2)o1)[C@@H](CC)C(=O)NOCc1ccccc1
InChIInChI=1S/C39H50N4O11/c1-6-9-11-16-29(28(7-2)37(47)42-53-24-26-14-12-10-13-15-26)36(46)40-25-41-38(48)32-20-19-31(54-32)27-17-18-30(33(21-27)52-8-3)39(49)43(22-34(44)50-4)23-35(45)51-5/h10,12-15,17-21,28-29H,6-9,11,16,22-25H2,1-5H3,(H,40,46)(H,41,48)(H,42,47)/t28-,29-/m1/s1
InChIKeyKWUNXQRFBSWKKN-FQLXRVMXSA-N
XLogP4.41
TPSA191.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.85
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate with MolForge

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Related Compounds

2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 141460912
methyl 2-[[3-ethoxy-5-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 141460779
(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)-3-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
CID 141460837
dimethyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 118225735
(2R,3R)-N-[[[5-[4-(diethoxyphosphorylmethylcarbamoyl)phenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
CID 141460862
[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
CID 118225933
(2R,3R)-N-[[[5-[3-(diethoxyphosphorylmethylcarbamoyl)-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-2-pentyl-N'-phenylmethoxybutanediamide
CID 141460735
2-ethoxy-6-hydroxy-4-[5-[[[(2R)-2-[(2R)-1-(hydroxyamino)-1-oxobutan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 141460753
dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 137361603
dimethyl (2S)-2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(3-naphthalen-2-ylpropyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 146199544
bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate
CID 145228059
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate (CID 141460909) is methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)OC)CC(=O)OC)c(OCC)c2)o1)[C@@H](CC)C(=O)NOCc1ccccc1.
What is the InChIKey of methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is KWUNXQRFBSWKKN-FQLXRVMXSA-N. The full InChI is InChI=1S/C39H50N4O11/c1-6-9-11-16-29(28(7-2)37(47)42-53-24-26-14-12-10-13-15-26)36(46)40-25-41-38(48)32-20-19-31(54-32)27-17-18-30(33(21-27)52-8-3)39(49)43(22-34(44)50-4)23-35(45)51-5/h10,12-15,17-21,28-29H,6-9,11,16,22-25H2,1-5H3,(H,40,46)(H,41,48)(H,42,47)/t28-,29-/m1/s1.
What are the key properties of methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 750.85 g/mol, XLogP of 4.41, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-ethoxy-4-[5-[[[(2R)-2-[(2R)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 141460909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).