benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C66H82F2N8O12 — CID 57405700

About benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 57405700) has the molecular formula C66H82F2N8O12 and a molecular weight of 1217.42 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 57405700
• Molecular Formula: C66H82F2N8O12
• Molecular Weight: 1217.42 g/mol
• Exact Mass: 1216.60
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1Cc1c(-c2c(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OCc3ccccc3)C(C)C)c3ccc(F)cc3n2[C@H]2O[C@@H](C)[C@@H](O)C(O)[C@@H]2O)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C66H82F2N8O12/c1-36(2)53(70-60(80)38(5)72(8)65(84)86-34-41-18-12-10-13-19-41)62(82)74-28-16-22-45(74)32-49-47-26-24-43(67)30-51(47)69-55(49)56-50(48-27-25-44(68)31-52(48)76(56)64-59(79)58(78)57(77)40(7)88-64)33-46-23-17-29-75(46)63(83)54(37(3)4)71-61(81)39(6)73(9)66(85)87-35-42-20-14-11-15-21-42/h10-15,18-21,24-27,30-31,36-40,45-46,53-54,57-59,64,69,77-79H,16-17,22-23,28-29,32-35H2,1-9H3,(H,70,80)(H,71,81)/t38-,39-,40-,45-,46-,53-,54-,57+,58?,59-,64-/m0/s1
• InChIKey: OVEFBEYFYQYKJP-OIIRWAFTSA-N
• XLogP: 7.73
• TPSA: 248.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.42
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 57405700) is benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1Cc1c(-c2c(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OCc3ccccc3)C(C)C)c3ccc(F)cc3n2[C@H]2O[C@@H](C)[C@@H](O)C(O)[C@@H]2O)[nH]c2cc(F)ccc12.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is OVEFBEYFYQYKJP-OIIRWAFTSA-N. The full InChI is InChI=1S/C66H82F2N8O12/c1-36(2)53(70-60(80)38(5)72(8)65(84)86-34-41-18-12-10-13-19-41)62(82)74-28-16-22-45(74)32-49-47-26-24-43(67)30-51(47)69-55(49)56-50(48-27-25-44(68)31-52(48)76(56)64-59(79)58(78)57(77)40(7)88-64)33-46-23-17-29-75(46)63(83)54(37(3)4)71-61(81)39(6)73(9)66(85)87-35-42-20-14-11-15-21-42/h10-15,18-21,24-27,30-31,36-40,45-46,53-54,57-59,64,69,77-79H,16-17,22-23,28-29,32-35H2,1-9H3,(H,70,80)(H,71,81)/t38-,39-,40-,45-,46-,53-,54-,57+,58?,59-,64-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1217.42 g/mol, XLogP of 7.73, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 57405700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).