tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate

C146H179N15O22S — CID 157383178

About tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate

tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate (PubChem CID 157383178) has the molecular formula C146H179N15O22S and a molecular weight of 2528.19 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate
• PubChem CID: 157383178
• Molecular Formula: C146H179N15O22S
• Molecular Weight: 2528.19 g/mol
• Exact Mass: 2526.31
• IUPAC Name: tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate
• SMILES: CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC)N(C)C(=O)[C@@H](CC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
• InChI: InChI=1S/C146H179N15O22S/c1-23-25-71-121(132(170)153-116(79-94(3)4)130(168)154-118(129(167)150-87-126(164)147-20)92-184-146(102-59-39-30-40-60-102,103-61-41-31-42-62-103)104-63-43-32-44-64-104)156(21)135(173)122(72-26-24-2)157(22)133(171)96(81-98-89-160(139(177)183-144(17,18)19)120-74-52-50-66-108(98)120)83-124(162)114(77-78-149-136(174)181-142(11,12)13)151-128(166)95(80-97-88-159(138(176)182-143(14,15)16)119-73-51-49-65-107(97)119)82-125(163)123-85-106(179-140(5,6)7)90-158(123)134(172)115(75-76-127(165)180-141(8,9)10)152-131(169)117(155-137(175)178-91-113-111-69-47-45-67-109(111)110-68-46-48-70-112(110)113)84-105-86-148-93-161(105)145(99-53-33-27-34-54-99,100-55-35-28-36-56-100)101-57-37-29-38-58-101/h27-70,73-74,86,88-89,93-96,106,113-118,121-123H,23-26,71-72,75-85,87,90-92H2,1-22H3,(H,147,164)(H,149,174)(H,150,167)(H,151,166)(H,152,169)(H,153,170)(H,154,168)(H,155,175)/t95-,96-,106-,114+,115+,116+,117+,118+,121+,122+,123+/m1/s1
• InChIKey: BLCXFXVEZZOKPH-CFWKBCRSSA-N
• XLogP: 21.71
• TPSA: 462.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 56
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2528.19
LogP ≤ 5	21.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

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 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate (CID 157383178) is tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate is CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)NC)N(C)C(=O)[C@@H](CC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.

What is the InChIKey of tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate?

The InChIKey is BLCXFXVEZZOKPH-CFWKBCRSSA-N. The full InChI is InChI=1S/C146H179N15O22S/c1-23-25-71-121(132(170)153-116(79-94(3)4)130(168)154-118(129(167)150-87-126(164)147-20)92-184-146(102-59-39-30-40-60-102,103-61-41-31-42-62-103)104-63-43-32-44-64-104)156(21)135(173)122(72-26-24-2)157(22)133(171)96(81-98-89-160(139(177)183-144(17,18)19)120-74-52-50-66-108(98)120)83-124(162)114(77-78-149-136(174)181-142(11,12)13)151-128(166)95(80-97-88-159(138(176)182-143(14,15)16)119-73-51-49-65-107(97)119)82-125(163)123-85-106(179-140(5,6)7)90-158(123)134(172)115(75-76-127(165)180-141(8,9)10)152-131(169)117(155-137(175)178-91-113-111-69-47-45-67-109(111)110-68-46-48-70-112(110)113)84-105-86-148-93-161(105)145(99-53-33-27-34-54-99,100-55-35-28-36-56-100)101-57-37-29-38-58-101/h27-70,73-74,86,88-89,93-96,106,113-118,121-123H,23-26,71-72,75-85,87,90-92H2,1-22H3,(H,147,164)(H,149,174)(H,150,167)(H,151,166)(H,152,169)(H,153,170)(H,154,168)(H,155,175)/t95-,96-,106-,114+,115+,116+,117+,118+,121+,122+,123+/m1/s1.

What are the key properties of tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate?

tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate has a molecular weight of 2528.19 g/mol, XLogP of 21.71, 56 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-4-[(2S,4R)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[[(3S,6R)-7-[methyl-[(2S)-1-[methyl-[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-4,7-dioxoheptan-3-yl]carbamoyl]-4-oxobutyl]indole-1-carboxylate is sourced from PubChem (CID 157383178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).