tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane

C111H158F4N18O22 — CID 167609248

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane
SMILESC.CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(=O)N(C)C)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(=O)N(C)C)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C58H82F2N10O12.C52H72F2N8O10.CH4/c1-17-43(63-49(71)31(3)67(15)55(77)81-57(5,6)7)51(73)69-29-37(79-53(75)65(11)12)25-35(69)27-41-39-21-19-33(59)23-45(39)61-47(41)48-42(40-22-20-34(60)24-46(40)62-48)28-36-26-38(80-54(76)66(13)14)30-70(36)52(74)44(18-2)64-50(72)32(4)68(16)56(78)82-58(8,9)10;1-13-39(57-45(65)27(3)59(11)49(69)71-51(5,6)7)47(67)61-25-33(63)21-31(61)23-37-35-17-15-29(53)19-41(35)55-43(37)44-38(36-18-16-30(54)20-42(36)56-44)24-32-22-34(64)26-62(32)48(68)40(14-2)58-46(66)28(4)60(12)50(70)72-52(8,9)10;/h19-24,31-32,35-38,43-44,61-62H,17-18,25-30H2,1-16H3,(H,63,71)(H,64,72);15-20,27-28,31-34,39-40,55-56,63-64H,13-14,21-26H2,1-12H3,(H,57,65)(H,58,66);1H4/t31-,32-,35-,36-,37-,38-,43-,44-;27-,28-,31-,32-,33-,34-,39-,40-;/m00./s1
InChIKeyKUPXNSIKYBISML-HSKXEYSOSA-N
MW2172.58 g/mol
LogP13.85
Rot. Bonds32

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane

tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane (PubChem CID 167609248) has the molecular formula C111H158F4N18O22 and a molecular weight of 2172.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane
PubChem CID167609248
Molecular FormulaC111H158F4N18O22
Molecular Weight2172.58 g/mol
Exact Mass2171.17
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane
SMILESC.CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(=O)N(C)C)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(=O)N(C)C)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C58H82F2N10O12.C52H72F2N8O10.CH4/c1-17-43(63-49(71)31(3)67(15)55(77)81-57(5,6)7)51(73)69-29-37(79-53(75)65(11)12)25-35(69)27-41-39-21-19-33(59)23-45(39)61-47(41)48-42(40-22-20-34(60)24-46(40)62-48)28-36-26-38(80-54(76)66(13)14)30-70(36)52(74)44(18-2)64-50(72)32(4)68(16)56(78)82-58(8,9)10;1-13-39(57-45(65)27(3)59(11)49(69)71-51(5,6)7)47(67)61-25-33(63)21-31(61)23-37-35-17-15-29(53)19-41(35)55-43(37)44-38(36-18-16-30(54)20-42(36)56-44)24-32-22-34(64)26-62(32)48(68)40(14-2)58-46(66)28(4)60(12)50(70)72-52(8,9)10;/h19-24,31-32,35-38,43-44,61-62H,17-18,25-30H2,1-16H3,(H,63,71)(H,64,72);15-20,27-28,31-34,39-40,55-56,63-64H,13-14,21-26H2,1-12H3,(H,57,65)(H,58,66);1H4/t31-,32-,35-,36-,37-,38-,43-,44-;27-,28-,31-,32-,33-,34-,39-,40-;/m00./s1
InChIKeyKUPXNSIKYBISML-HSKXEYSOSA-N
XLogP13.85
TPSA478.50 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002172.58
LogP ≤ 513.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane with MolForge

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Related Compounds

Birinapant
CID 49836020
(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 73265337
Emerimicins
CID 16132327
methyl 2-[[2-[[2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 16129895
(2s)-N-{(2r)-1-[(2r,4s)-2-{[6,6'-Difluoro-3'-({(2r,4s)-4-Hydroxy-1-[(2s)-2-{[(2s)-2-(Methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-Yl}methyl)-1h,1'h-2,2'-Biindol-3-Yl]methyl}-4-Hydroxypyrrolidin-1-Yl]-1-Oxobutan-2-Yl}-2-(Methylamino)propanamide
CID 73659132
(2R)-N-[(2R)-1-[(2S,4R)-2-[[6-fluoro-2-[(3S)-6-fluoro-3-hydroxy-3-[[(2S,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 145948731
(2R)-N-[(2R)-1-[(2S,4R)-2-[[6-fluoro-2-[(3R)-6-fluoro-3-hydroxy-3-[[(2S,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 145948974
(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 172442855
benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 58097626
methyl 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 16129787
methyl 2-[[2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 16129788
methyl 2-[[2-[[2-[[2-[[2-[[2-[[2-(tert-butoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 16129789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane (CID 167609248) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane is C.CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(=O)N(C)C)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(=O)N(C)C)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane?
The InChIKey is KUPXNSIKYBISML-HSKXEYSOSA-N. The full InChI is InChI=1S/C58H82F2N10O12.C52H72F2N8O10.CH4/c1-17-43(63-49(71)31(3)67(15)55(77)81-57(5,6)7)51(73)69-29-37(79-53(75)65(11)12)25-35(69)27-41-39-21-19-33(59)23-45(39)61-47(41)48-42(40-22-20-34(60)24-46(40)62-48)28-36-26-38(80-54(76)66(13)14)30-70(36)52(74)44(18-2)64-50(72)32(4)68(16)56(78)82-58(8,9)10;1-13-39(57-45(65)27(3)59(11)49(69)71-51(5,6)7)47(67)61-25-33(63)21-31(61)23-37-35-17-15-29(53)19-41(35)55-43(37)44-38(36-18-16-30(54)20-42(36)56-44)24-32-22-34(64)26-62(32)48(68)40(14-2)58-46(66)28(4)60(12)50(70)72-52(8,9)10;/h19-24,31-32,35-38,43-44,61-62H,17-18,25-30H2,1-16H3,(H,63,71)(H,64,72);15-20,27-28,31-34,39-40,55-56,63-64H,13-14,21-26H2,1-12H3,(H,57,65)(H,58,66);1H4/t31-,32-,35-,36-,37-,38-,43-,44-;27-,28-,31-,32-,33-,34-,39-,40-;/m00./s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane?
tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane has a molecular weight of 2172.58 g/mol, XLogP of 13.85, 32 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-(dimethylcarbamoyloxy)-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] N,N-dimethylcarbamate;methane is sourced from PubChem (CID 167609248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).