tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate

C128H152N12O16S2 — CID 158603190

About tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate

tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate (PubChem CID 158603190) has the molecular formula C128H152N12O16S2 and a molecular weight of 2178.83 g/mol. Its IUPAC name is tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate
• PubChem CID: 158603190
• Molecular Formula: C128H152N12O16S2
• Molecular Weight: 2178.83 g/mol
• Exact Mass: 2177.09
• IUPAC Name: tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate
• SMILES: CCC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(=O)[C@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)CCCCNC(=O)CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](N)COC(C)(C)C)C(C)C)CC(C)C
• InChI: InChI=1S/C128H152N12O16S2/c1-14-110(142)105(71-73-157-13)134-120(151)90(74-86(2)3)78-113(145)107(79-101-80-130-85-140(101)127(95-52-30-18-31-53-95,96-54-32-19-33-55-96)97-56-34-20-35-57-97)133-114(146)70-68-111(143)117(87(4)5)137-118(149)88(6)75-112(144)106(77-91-82-139(123(154)156-125(10,11)12)109-66-43-42-65-103(91)109)135-119(150)89(67-69-115(147)138-126(92-46-24-15-25-47-92,93-48-26-16-27-49-93)94-50-28-17-29-51-94)76-102(141)64-44-45-72-131-116(148)81-132-122(153)108(136-121(152)104(129)83-155-124(7,8)9)84-158-128(98-58-36-21-37-59-98,99-60-38-22-39-61-99)100-62-40-23-41-63-100/h15-43,46-63,65-66,80,82,85-90,104-108,117H,14,44-45,64,67-79,81,83-84,129H2,1-13H3,(H,131,148)(H,132,153)(H,133,146)(H,134,151)(H,135,150)(H,136,152)(H,137,149)(H,138,147)/t88-,89-,90-,104+,105+,106+,107+,108+,117+/m1/s1
• InChIKey: OHSJWPZLYYYZEA-WMILOPDASA-N
• XLogP: 18.36
• TPSA: 402.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 60
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2178.83
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate (CID 158603190) is tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate is CCC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(=O)[C@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)CCCCNC(=O)CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](N)COC(C)(C)C)C(C)C)CC(C)C.

What is the InChIKey of tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate?

The InChIKey is OHSJWPZLYYYZEA-WMILOPDASA-N. The full InChI is InChI=1S/C128H152N12O16S2/c1-14-110(142)105(71-73-157-13)134-120(151)90(74-86(2)3)78-113(145)107(79-101-80-130-85-140(101)127(95-52-30-18-31-53-95,96-54-32-19-33-55-96)97-56-34-20-35-57-97)133-114(146)70-68-111(143)117(87(4)5)137-118(149)88(6)75-112(144)106(77-91-82-139(123(154)156-125(10,11)12)109-66-43-42-65-103(91)109)135-119(150)89(67-69-115(147)138-126(92-46-24-15-25-47-92,93-48-26-16-27-49-93)94-50-28-17-29-51-94)76-102(141)64-44-45-72-131-116(148)81-132-122(153)108(136-121(152)104(129)83-155-124(7,8)9)84-158-128(98-58-36-21-37-59-98,99-60-38-22-39-61-99)100-62-40-23-41-63-100/h15-43,46-63,65-66,80,82,85-90,104-108,117H,14,44-45,64,67-79,81,83-84,129H2,1-13H3,(H,131,148)(H,132,153)(H,133,146)(H,134,151)(H,135,150)(H,136,152)(H,137,149)(H,138,147)/t88-,89-,90-,104+,105+,106+,107+,108+,117+/m1/s1.

What are the key properties of tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate?

tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate has a molecular weight of 2178.83 g/mol, XLogP of 18.36, 60 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S,5R)-2-[[(2R)-8-[[2-[[(2R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-4-oxo-2-[3-oxo-3-(tritylamino)propyl]octanoyl]amino]-5-methyl-6-[[(3S)-2-methyl-7-[[(2S,5R)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-(3-tritylimidazol-4-yl)octan-2-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3,6-dioxohexyl]indole-1-carboxylate is sourced from PubChem (CID 158603190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).