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

C47H52N4O11 — CID 146199544

IUPACdimethyl (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
SMILESCCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCCc3ccc4ccccc4c3)[C@@H](CC)N(C=O)OCc3ccccc3)o2)ccc1C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C47H52N4O11/c1-5-39(51(30-52)61-28-32-13-8-7-9-14-32)36(18-12-15-31-19-20-33-16-10-11-17-34(33)25-31)44(54)48-29-49-46(56)41-24-23-40(62-41)35-21-22-37(42(26-35)60-6-2)45(55)50-38(47(57)59-4)27-43(53)58-3/h7-11,13-14,16-17,19-26,30,36,38-39H,5-6,12,15,18,27-29H2,1-4H3,(H,48,54)(H,49,56)(H,50,55)/t36-,38+,39-/m1/s1
InChIKeyGDVOLLNYZNBGCX-JRMVTZBZSA-N
MW848.95 g/mol
LogP6.14
Rot. Bonds23

About 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

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 (PubChem CID 146199544) has the molecular formula C47H52N4O11 and a molecular weight of 848.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID146199544
Molecular FormulaC47H52N4O11
Molecular Weight848.95 g/mol
Exact Mass848.36
IUPAC Namedimethyl (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
SMILESCCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCCc3ccc4ccccc4c3)[C@@H](CC)N(C=O)OCc3ccccc3)o2)ccc1C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C47H52N4O11/c1-5-39(51(30-52)61-28-32-13-8-7-9-14-32)36(18-12-15-31-19-20-33-16-10-11-17-34(33)25-31)44(54)48-29-49-46(56)41-24-23-40(62-41)35-21-22-37(42(26-35)60-6-2)45(55)50-38(47(57)59-4)27-43(53)58-3/h7-11,13-14,16-17,19-26,30,36,38-39H,5-6,12,15,18,27-29H2,1-4H3,(H,48,54)(H,49,56)(H,50,55)/t36-,38+,39-/m1/s1
InChIKeyGDVOLLNYZNBGCX-JRMVTZBZSA-N
XLogP6.14
TPSA191.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(3-naphthalen-2-ylpropyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCCc3ccc4ccccc4c3)[C@@H](CC)N(C=O)OCc3ccccc3)o2)ccc1C(=O)N[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is GDVOLLNYZNBGCX-JRMVTZBZSA-N. The full InChI is InChI=1S/C47H52N4O11/c1-5-39(51(30-52)61-28-32-13-8-7-9-14-32)36(18-12-15-31-19-20-33-16-10-11-17-34(33)25-31)44(54)48-29-49-46(56)41-24-23-40(62-41)35-21-22-37(42(26-35)60-6-2)45(55)50-38(47(57)59-4)27-43(53)58-3/h7-11,13-14,16-17,19-26,30,36,38-39H,5-6,12,15,18,27-29H2,1-4H3,(H,48,54)(H,49,56)(H,50,55)/t36-,38+,39-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 848.95 g/mol, XLogP of 6.14, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146199544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).