(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid

C138H161N13O19S2 — CID 175771027

About (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid

(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid (PubChem CID 175771027) has the molecular formula C138H161N13O19S2 and a molecular weight of 2370.01 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
• PubChem CID: 175771027
• Molecular Formula: C138H161N13O19S2
• Molecular Weight: 2370.01 g/mol
• Exact Mass: 2368.15
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)[C@@H](C)CC)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C138H161N13O19S2/c1-16-89(3)117(126(159)143-111(87-171-137(97-62-36-22-37-63-97,98-64-38-23-39-65-98)99-66-40-24-41-67-99)123(156)141-109(131(164)165)83-115(152)149-136(94-56-30-19-31-57-94,95-58-32-20-33-59-95)96-60-34-21-35-61-96)146-125(158)113-78-52-80-150(113)129(162)114-79-53-81-151(114)130(163)118(90(4)17-2)147-122(155)110(86-168-133(7,8)9)142-121(154)108(82-93-54-28-18-29-55-93)140-128(161)120(92(6)170-135(13,14)15)148-124(157)112(88-172-138(100-68-42-25-43-69-100,101-70-44-26-45-71-101)102-72-46-27-47-73-102)144-127(160)119(91(5)169-134(10,11)12)145-116(153)84-139-132(166)167-85-107-105-76-50-48-74-103(105)104-75-49-51-77-106(104)107/h18-51,54-77,89-92,107-114,117-120H,16-17,52-53,78-88H2,1-15H3,(H,139,166)(H,140,161)(H,141,156)(H,142,154)(H,143,159)(H,144,160)(H,145,153)(H,146,158)(H,147,155)(H,148,157)(H,149,152)(H,164,165)/t89-,90-,91+,92+,108-,109-,110-,111-,112-,113-,114-,117-,118-,119-,120-/m0/s1
• InChIKey: XNSXAHXHINZMBK-BDYNYJQWSA-N
• XLogP: 17.46
• TPSA: 434.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 54
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2370.01
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid (CID 175771027) is (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C)[C@@H](C)CC)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?

The InChIKey is XNSXAHXHINZMBK-BDYNYJQWSA-N. The full InChI is InChI=1S/C138H161N13O19S2/c1-16-89(3)117(126(159)143-111(87-171-137(97-62-36-22-37-63-97,98-64-38-23-39-65-98)99-66-40-24-41-67-99)123(156)141-109(131(164)165)83-115(152)149-136(94-56-30-19-31-57-94,95-58-32-20-33-59-95)96-60-34-21-35-61-96)146-125(158)113-78-52-80-150(113)129(162)114-79-53-81-151(114)130(163)118(90(4)17-2)147-122(155)110(86-168-133(7,8)9)142-121(154)108(82-93-54-28-18-29-55-93)140-128(161)120(92(6)170-135(13,14)15)148-124(157)112(88-172-138(100-68-42-25-43-69-100,101-70-44-26-45-71-101)102-72-46-27-47-73-102)144-127(160)119(91(5)169-134(10,11)12)145-116(153)84-139-132(166)167-85-107-105-76-50-48-74-103(105)104-75-49-51-77-106(104)107/h18-51,54-77,89-92,107-114,117-120H,16-17,52-53,78-88H2,1-15H3,(H,139,166)(H,140,161)(H,141,156)(H,142,154)(H,143,159)(H,144,160)(H,145,153)(H,146,158)(H,147,155)(H,148,157)(H,149,152)(H,164,165)/t89-,90-,91+,92+,108-,109-,110-,111-,112-,113-,114-,117-,118-,119-,120-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?

(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid has a molecular weight of 2370.01 g/mol, XLogP of 17.46, 54 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid is sourced from PubChem (CID 175771027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).