N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide

C38H43N5O5 — CID 53362901

IUPACN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
SMILESCOc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1
InChIInChI=1S/C38H43N5O5/c1-22(2)18-31(36(39)45)41-37(46)26-12-10-25(11-13-26)34-21-33(44)29-19-30-32(20-35(29)48-34)43(23(3)24-8-6-5-7-9-24)38(42-30)40-27-14-16-28(47-4)17-15-27/h10-17,19-24,31H,5-9,18H2,1-4H3,(H2,39,45)(H,40,42)(H,41,46)/t23-,31+/m1/s1
InChIKeyJEZQQOPCGJRMDS-IPBJYNAHSA-N
MW649.79 g/mol
LogP7.33
Rot. Bonds11

About N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide (PubChem CID 53362901) has the molecular formula C38H43N5O5 and a molecular weight of 649.79 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
PubChem CID53362901
Molecular FormulaC38H43N5O5
Molecular Weight649.79 g/mol
Exact Mass649.33
IUPAC NameN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
SMILESCOc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1
InChIInChI=1S/C38H43N5O5/c1-22(2)18-31(36(39)45)41-37(46)26-12-10-25(11-13-26)34-21-33(44)29-19-30-32(20-35(29)48-34)43(23(3)24-8-6-5-7-9-24)38(42-30)40-27-14-16-28(47-4)17-15-27/h10-17,19-24,31H,5-9,18H2,1-4H3,(H2,39,45)(H,40,42)(H,41,46)/t23-,31+/m1/s1
InChIKeyJEZQQOPCGJRMDS-IPBJYNAHSA-N
XLogP7.33
TPSA141.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide (CID 53362901) is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide is COc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
The InChIKey is JEZQQOPCGJRMDS-IPBJYNAHSA-N. The full InChI is InChI=1S/C38H43N5O5/c1-22(2)18-31(36(39)45)41-37(46)26-12-10-25(11-13-26)34-21-33(44)29-19-30-32(20-35(29)48-34)43(23(3)24-8-6-5-7-9-24)38(42-30)40-27-14-16-28(47-4)17-15-27/h10-17,19-24,31H,5-9,18H2,1-4H3,(H2,39,45)(H,40,42)(H,41,46)/t23-,31+/m1/s1.
What are the key properties of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide has a molecular weight of 649.79 g/mol, XLogP of 7.33, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[3-[(1R)-1-cyclohexylethyl]-2-(4-methoxyanilino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide is sourced from PubChem (CID 53362901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).