benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate

C37H37FN4O6 — CID 67767954

IUPACbenzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](C(=O)ON2CCc3ccc(F)cc32)C(C)C)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C37H37FN4O6/c1-22(2)32(36(44)48-42-17-16-25-14-15-27(38)19-31(25)42)34(43)39-29(18-26-20-41(4)30-13-9-8-12-28(26)30)35-40-33(23(3)47-35)37(45)46-21-24-10-6-5-7-11-24/h5-15,19-20,22,29,32H,16-18,21H2,1-4H3,(H,39,43)/t29-,32+/m1/s1
InChIKeyVMGUCJOQWOONQD-PPTMTGTBSA-N
MW652.72 g/mol
LogP6.16
Rot. Bonds11

About benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate

benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 67767954) has the molecular formula C37H37FN4O6 and a molecular weight of 652.72 g/mol. Its IUPAC name is benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
PubChem CID67767954
Molecular FormulaC37H37FN4O6
Molecular Weight652.72 g/mol
Exact Mass652.27
IUPAC Namebenzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](C(=O)ON2CCc3ccc(F)cc32)C(C)C)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C37H37FN4O6/c1-22(2)32(36(44)48-42-17-16-25-14-15-27(38)19-31(25)42)34(43)39-29(18-26-20-41(4)30-13-9-8-12-28(26)30)35-40-33(23(3)47-35)37(45)46-21-24-10-6-5-7-11-24/h5-15,19-20,22,29,32H,16-18,21H2,1-4H3,(H,39,43)/t29-,32+/m1/s1
InChIKeyVMGUCJOQWOONQD-PPTMTGTBSA-N
XLogP6.16
TPSA115.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 10602451
2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 10792782
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
CID 67777757
2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 10650368
benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate
CID 10722631
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
CID 67777531
benzyl 2-[(1R)-1-[[(2S)-2-(diethylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 10793487
ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 67778837
benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate
CID 10604172
2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 67777767
3-O-benzyl 1-O-(6-fluoroindol-1-yl) (2S)-2-propan-2-ylpropanedioate
CID 54310611
benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate
CID 10530418

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate (CID 67767954) is benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate is Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](C(=O)ON2CCc3ccc(F)cc32)C(C)C)nc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is VMGUCJOQWOONQD-PPTMTGTBSA-N. The full InChI is InChI=1S/C37H37FN4O6/c1-22(2)32(36(44)48-42-17-16-25-14-15-27(38)19-31(25)42)34(43)39-29(18-26-20-41(4)30-13-9-8-12-28(26)30)35-40-33(23(3)47-35)37(45)46-21-24-10-6-5-7-11-24/h5-15,19-20,22,29,32H,16-18,21H2,1-4H3,(H,39,43)/t29-,32+/m1/s1.
What are the key properties of benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate?
benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 652.72 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1R)-1-[[(2S)-2-[(6-fluoro-2,3-dihydroindol-1-yl)oxycarbonyl]-3-methylbutanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 67767954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).