tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate

C93H112N10O18S — CID 118259224

About tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate

tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate (PubChem CID 118259224) has the molecular formula C93H112N10O18S and a molecular weight of 1690.04 g/mol. Its IUPAC name is tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
• PubChem CID: 118259224
• Molecular Formula: C93H112N10O18S
• Molecular Weight: 1690.04 g/mol
• Exact Mass: 1688.79
• IUPAC Name: tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
• SMILES: CC[C@H](C)[C@H](NC(=O)NC(=O)C1CC2(O)c3ccccc3NC2N1C(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CC(OC(C)(C)C)C[C@H]1C(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](C)[C@H](COC(C)=O)OC(C)=O
• InChI: InChI=1S/C93H112N10O18S/c1-15-57(2)77(99-86(114)100-81(110)73-52-91(116)68-48-34-35-49-69(68)97-85(91)103(73)87(115)121-90(12,13)14)82(111)94-53-76(107)95-71(56-122-93(64-42-28-19-29-43-64,65-44-30-20-31-45-65)66-46-32-21-33-47-66)79(108)96-70(51-75(106)101-92(61-36-22-16-23-37-61,62-38-24-17-25-39-62)63-40-26-18-27-41-63)83(112)102-54-67(119-88(6,7)8)50-72(102)80(109)98-78(84(113)120-89(9,10)11)58(3)74(118-60(5)105)55-117-59(4)104/h16-49,57-58,67,70-74,77-78,85,97,116H,15,50-56H2,1-14H3,(H,94,111)(H,95,107)(H,96,108)(H,98,109)(H,101,106)(H2,99,100,110,114)/t57-,58-,67?,70?,71?,72-,73?,74-,77-,78-,85?,91?/m0/s1
• InChIKey: BSWHIKSHGOWIPC-ZNIRZKMCSA-N
• XLogP: 9.93
• TPSA: 373.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1690.04
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?

The IUPAC name of tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate (CID 118259224) is tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?

The canonical SMILES for tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate is CC[C@H](C)[C@H](NC(=O)NC(=O)C1CC2(O)c3ccccc3NC2N1C(=O)OC(C)(C)C)C(=O)NCC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CC(OC(C)(C)C)C[C@H]1C(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](C)[C@H](COC(C)=O)OC(C)=O.

What is the InChIKey of tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?

The InChIKey is BSWHIKSHGOWIPC-ZNIRZKMCSA-N. The full InChI is InChI=1S/C93H112N10O18S/c1-15-57(2)77(99-86(114)100-81(110)73-52-91(116)68-48-34-35-49-69(68)97-85(91)103(73)87(115)121-90(12,13)14)82(111)94-53-76(107)95-71(56-122-93(64-42-28-19-29-43-64,65-44-30-20-31-45-65)66-46-32-21-33-47-66)79(108)96-70(51-75(106)101-92(61-36-22-16-23-37-61,62-38-24-17-25-39-62)63-40-26-18-27-41-63)83(112)102-54-67(119-88(6,7)8)50-72(102)80(109)98-78(84(113)120-89(9,10)11)58(3)74(118-60(5)105)55-117-59(4)104/h16-49,57-58,67,70-74,77-78,85,97,116H,15,50-56H2,1-14H3,(H,94,111)(H,95,107)(H,96,108)(H,98,109)(H,101,106)(H2,99,100,110,114)/t57-,58-,67?,70?,71?,72-,73?,74-,77-,78-,85?,91?/m0/s1.

What are the key properties of tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?

tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate has a molecular weight of 1690.04 g/mol, XLogP of 9.93, 32 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S,3S)-1-[[2-[[1-[[1-[(2S)-2-[[(2S,3R,4R)-4,5-diacetyloxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1,4-dioxo-4-(tritylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylcarbamoyl]-8b-hydroxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 118259224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).