4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide

C32H35N3O4 — CID 44570263

IUPAC4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide
SMILESCc1cc2c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)cc(C(=O)N[C@H](C)c3ccccc3)cc2o1
InChIInChI=1S/C32H35N3O4/c1-20-15-26-27(17-24(18-30(26)39-20)31(37)34-21(2)23-11-7-4-8-12-23)32(38)35-28(16-22-9-5-3-6-10-22)29(36)19-33-25-13-14-25/h3-12,15,17-18,21,25,28-29,33,36H,13-14,16,19H2,1-2H3,(H,34,37)(H,35,38)/t21-,28+,29-/m1/s1
InChIKeyRYLYLEZYSLPXSS-SPTGULJVSA-N
MW525.65 g/mol
LogP4.69
Rot. Bonds11

About 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide

4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide (PubChem CID 44570263) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide
PubChem CID44570263
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide
SMILESCc1cc2c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)cc(C(=O)N[C@H](C)c3ccccc3)cc2o1
InChIInChI=1S/C32H35N3O4/c1-20-15-26-27(17-24(18-30(26)39-20)31(37)34-21(2)23-11-7-4-8-12-23)32(38)35-28(16-22-9-5-3-6-10-22)29(36)19-33-25-13-14-25/h3-12,15,17-18,21,25,28-29,33,36H,13-14,16,19H2,1-2H3,(H,34,37)(H,35,38)/t21-,28+,29-/m1/s1
InChIKeyRYLYLEZYSLPXSS-SPTGULJVSA-N
XLogP4.69
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide with MolForge

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Related Compounds

3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-(2-methyl-5-oxocyclopent-1-en-1-yl)benzamide
CID 25190482
(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 69227323
2-(4,6-dimethylbenzo[b]furan-3-yl)-N-(methylethyl)acetamide
CID 1285215
N-benzyl-2-naphtho[2,1-b]furan-1-ylacetamide
CID 1243323
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(2-furylmethyl)acetamide
CID 1243461
2-(6-methyl-1-benzofuran-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 5196328
N-benzyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 8087327
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 9391384
N-benzyl-2-(5-ethyl-1-benzofuran-3-yl)acetamide
CID 16012828
N7-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N5-((R)-1-phenylethyl)chroman-5,7-dicarboxamide
CID 25181420
N8-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N6-((R)-1-phenylethyl)-2,3,4,5-tetrahydrobenzo[b]oxepine-6,8-dicarboxamide
CID 25181421
N6-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-2-methyl-N4-((R)-1-phenylethyl)benzofuran-4,6-dicarboxamide
CID 44570213

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide?
The IUPAC name of 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide (CID 44570263) is 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide is Cc1cc2c(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CC3)cc(C(=O)N[C@H](C)c3ccccc3)cc2o1.
What is the InChIKey of 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide?
The InChIKey is RYLYLEZYSLPXSS-SPTGULJVSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-20-15-26-27(17-24(18-30(26)39-20)31(37)34-21(2)23-11-7-4-8-12-23)32(38)35-28(16-22-9-5-3-6-10-22)29(36)19-33-25-13-14-25/h3-12,15,17-18,21,25,28-29,33,36H,13-14,16,19H2,1-2H3,(H,34,37)(H,35,38)/t21-,28+,29-/m1/s1.
What are the key properties of 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide?
4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-6-N-[(1R)-1-phenylethyl]-1-benzofuran-4,6-dicarboxamide is sourced from PubChem (CID 44570263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).