dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate

C43H52N4O11 — CID 118230971

IUPACdimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
SMILESCCCCON(C=O)[C@H](CC)[C@@H](CCc1ccc2ccccc2c1)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)c(OCC)c2)o1
InChIInChI=1S/C43H52N4O11/c1-6-9-22-57-47(27-48)35(7-2)32(18-15-28-14-16-29-12-10-11-13-30(29)23-28)40(50)44-26-45-42(52)37-21-20-36(58-37)31-17-19-33(38(24-31)56-8-3)41(51)46-34(43(53)55-5)25-39(49)54-4/h10-14,16-17,19-21,23-24,27,32,34-35H,6-9,15,18,22,25-26H2,1-5H3,(H,44,50)(H,45,52)(H,46,51)/t32-,34+,35-/m1/s1
InChIKeyDAWFEDKRMRIMII-VXMNRCMCSA-N
MW800.91 g/mol
LogP5.35
Rot. Bonds23

About dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate

dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate (PubChem CID 118230971) has the molecular formula C43H52N4O11 and a molecular weight of 800.91 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
PubChem CID118230971
Molecular FormulaC43H52N4O11
Molecular Weight800.91 g/mol
Exact Mass800.36
IUPAC Namedimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
SMILESCCCCON(C=O)[C@H](CC)[C@@H](CCc1ccc2ccccc2c1)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)c(OCC)c2)o1
InChIInChI=1S/C43H52N4O11/c1-6-9-22-57-47(27-48)35(7-2)32(18-15-28-14-16-29-12-10-11-13-30(29)23-28)40(50)44-26-45-42(52)37-21-20-36(58-37)31-17-19-33(38(24-31)56-8-3)41(51)46-34(43(53)55-5)25-39(49)54-4/h10-14,16-17,19-21,23-24,27,32,34-35H,6-9,15,18,22,25-26H2,1-5H3,(H,44,50)(H,45,52)(H,46,51)/t32-,34+,35-/m1/s1
InChIKeyDAWFEDKRMRIMII-VXMNRCMCSA-N
XLogP5.35
TPSA191.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.91
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate with MolForge

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Related Compounds

dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 118230803
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
dimethyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 118225735
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
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 163478468
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 (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
2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid
CID 137361756
dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 146176545
2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 118225887
2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137361367
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate (CID 118230971) is dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate is CCCCON(C=O)[C@H](CC)[C@@H](CCc1ccc2ccccc2c1)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)c(OCC)c2)o1.
What is the InChIKey of dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?
The InChIKey is DAWFEDKRMRIMII-VXMNRCMCSA-N. The full InChI is InChI=1S/C43H52N4O11/c1-6-9-22-57-47(27-48)35(7-2)32(18-15-28-14-16-29-12-10-11-13-30(29)23-28)40(50)44-26-45-42(52)37-21-20-36(58-37)31-17-19-33(38(24-31)56-8-3)41(51)46-34(43(53)55-5)25-39(49)54-4/h10-14,16-17,19-21,23-24,27,32,34-35H,6-9,15,18,22,25-26H2,1-5H3,(H,44,50)(H,45,52)(H,46,51)/t32-,34+,35-/m1/s1.
What are the key properties of dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?
dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate has a molecular weight of 800.91 g/mol, XLogP of 5.35, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate is sourced from PubChem (CID 118230971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).