N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide

C37H35N5O4 — CID 56662893

IUPACN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
SMILESCC(C)CNc1nc2cc3c(=O)cc(-c4ccc(C(=O)N[C@@H](Cc5ccccc5)C(N)=O)cc4)oc3cc2n1Cc1ccccc1
InChIInChI=1S/C37H35N5O4/c1-23(2)21-39-37-41-29-18-28-32(43)20-33(46-34(28)19-31(29)42(37)22-25-11-7-4-8-12-25)26-13-15-27(16-14-26)36(45)40-30(35(38)44)17-24-9-5-3-6-10-24/h3-16,18-20,23,30H,17,21-22H2,1-2H3,(H2,38,44)(H,39,41)(H,40,45)/t30-/m0/s1
InChIKeyXDQGSQOIWVSUFW-PMERELPUSA-N
MW613.72 g/mol
LogP5.75
Rot. Bonds11

About N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide (PubChem CID 56662893) has the molecular formula C37H35N5O4 and a molecular weight of 613.72 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
PubChem CID56662893
Molecular FormulaC37H35N5O4
Molecular Weight613.72 g/mol
Exact Mass613.27
IUPAC NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide
SMILESCC(C)CNc1nc2cc3c(=O)cc(-c4ccc(C(=O)N[C@@H](Cc5ccccc5)C(N)=O)cc4)oc3cc2n1Cc1ccccc1
InChIInChI=1S/C37H35N5O4/c1-23(2)21-39-37-41-29-18-28-32(43)20-33(46-34(28)19-31(29)42(37)22-25-11-7-4-8-12-25)26-13-15-27(16-14-26)36(45)40-30(35(38)44)17-24-9-5-3-6-10-24/h3-16,18-20,23,30H,17,21-22H2,1-2H3,(H2,38,44)(H,39,41)(H,40,45)/t30-/m0/s1
InChIKeyXDQGSQOIWVSUFW-PMERELPUSA-N
XLogP5.75
TPSA132.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide (CID 56662893) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide is CC(C)CNc1nc2cc3c(=O)cc(-c4ccc(C(=O)N[C@@H](Cc5ccccc5)C(N)=O)cc4)oc3cc2n1Cc1ccccc1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
The InChIKey is XDQGSQOIWVSUFW-PMERELPUSA-N. The full InChI is InChI=1S/C37H35N5O4/c1-23(2)21-39-37-41-29-18-28-32(43)20-33(46-34(28)19-31(29)42(37)22-25-11-7-4-8-12-25)26-13-15-27(16-14-26)36(45)40-30(35(38)44)17-24-9-5-3-6-10-24/h3-16,18-20,23,30H,17,21-22H2,1-2H3,(H2,38,44)(H,39,41)(H,40,45)/t30-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide?
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide has a molecular weight of 613.72 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[3-benzyl-2-(2-methylpropylamino)-8-oxopyrano[3,2-f]benzimidazol-6-yl]benzamide is sourced from PubChem (CID 56662893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).