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

C39H50N4O11 — CID 118230803

IUPACdimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
SMILESCCCCON(C=O)[C@H](CC)[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)c(OCC)c2)o1
InChIInChI=1S/C39H50N4O11/c1-6-9-21-53-43(25-44)31(7-2)28(17-15-26-13-11-10-12-14-26)36(46)40-24-41-38(48)33-20-19-32(54-33)27-16-18-29(34(22-27)52-8-3)37(47)42-30(39(49)51-5)23-35(45)50-4/h10-14,16,18-20,22,25,28,30-31H,6-9,15,17,21,23-24H2,1-5H3,(H,40,46)(H,41,48)(H,42,47)/t28-,30+,31-/m1/s1
InChIKeyMCXGOXJKAATJPB-WEAWZCMZSA-N
MW750.85 g/mol
LogP4.20
Rot. Bonds23

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

dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate (PubChem CID 118230803) has the molecular formula C39H50N4O11 and a molecular weight of 750.85 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-phenylethyl)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-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
PubChem CID118230803
Molecular FormulaC39H50N4O11
Molecular Weight750.85 g/mol
Exact Mass750.35
IUPAC Namedimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
SMILESCCCCON(C=O)[C@H](CC)[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)c(OCC)c2)o1
InChIInChI=1S/C39H50N4O11/c1-6-9-21-53-43(25-44)31(7-2)28(17-15-26-13-11-10-12-14-26)36(46)40-24-41-38(48)33-20-19-32(54-33)27-16-18-29(34(22-27)52-8-3)37(47)42-30(39(49)51-5)23-35(45)50-4/h10-14,16,18-20,22,25,28,30-31H,6-9,15,17,21,23-24H2,1-5H3,(H,40,46)(H,41,48)(H,42,47)/t28-,30+,31-/m1/s1
InChIKeyMCXGOXJKAATJPB-WEAWZCMZSA-N
XLogP4.20
TPSA191.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.85
LogP ≤ 54.20
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-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-phenylethyl)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-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate (CID 118230803) is dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-phenylethyl)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-phenylethyl)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-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate is CCCCON(C=O)[C@H](CC)[C@@H](CCc1ccccc1)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-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?
The InChIKey is MCXGOXJKAATJPB-WEAWZCMZSA-N. The full InChI is InChI=1S/C39H50N4O11/c1-6-9-21-53-43(25-44)31(7-2)28(17-15-26-13-11-10-12-14-26)36(46)40-24-41-38(48)33-20-19-32(54-33)27-16-18-29(34(22-27)52-8-3)37(47)42-30(39(49)51-5)23-35(45)50-4/h10-14,16,18-20,22,25,28,30-31H,6-9,15,17,21,23-24H2,1-5H3,(H,40,46)(H,41,48)(H,42,47)/t28-,30+,31-/m1/s1.
What are the key properties of dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate?
dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate has a molecular weight of 750.85 g/mol, XLogP of 4.20, 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-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate is sourced from PubChem (CID 118230803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).