(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid

C148H166N12O18S2 — CID 175771168

About (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid

(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid (PubChem CID 175771168) has the molecular formula C148H166N12O18S2 and a molecular weight of 2465.16 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
• PubChem CID: 175771168
• Molecular Formula: C148H166N12O18S2
• Molecular Weight: 2465.16 g/mol
• Exact Mass: 2463.19
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1C[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)OC(C)(C)C
• InChI: InChI=1S/C148H166N12O18S2/c1-15-97(4)127(136(167)152-122(95-179-147(108-71-42-24-43-72-108,109-73-44-25-45-74-109)110-75-46-26-47-76-110)133(164)150-120(141(172)173)88-89-126(161)158-145(102-59-30-18-31-60-102,103-61-32-19-33-62-103)104-63-34-20-35-64-104)154-135(166)125-91-114(178-146(105-65-36-21-37-66-105,106-67-38-22-39-68-106)107-69-40-23-41-70-107)92-160(125)139(170)124-87-58-90-159(124)140(171)129(99(6)17-3)155-132(163)121(94-176-143(9,10)11)151-131(162)100(7)149-138(169)130(101(8)177-144(12,13)14)156-134(165)123(96-180-148(111-77-48-27-49-78-111,112-79-50-28-51-80-112)113-81-52-29-53-82-113)153-137(168)128(98(5)16-2)157-142(174)175-93-119-117-85-56-54-83-115(117)116-84-55-57-86-118(116)119/h18-57,59-86,97-101,114,119-125,127-130H,15-17,58,87-96H2,1-14H3,(H,149,169)(H,150,164)(H,151,162)(H,152,167)(H,153,168)(H,154,166)(H,155,163)(H,156,165)(H,157,174)(H,158,161)(H,172,173)/t97-,98-,99-,100-,101+,114+,120-,121-,122-,123-,124-,125-,127-,128-,129-,130-/m0/s1
• InChIKey: NHEGINTUJKZKFX-NJUSNGKSSA-N
• XLogP: 21.34
• TPSA: 405.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 56
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2465.16
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid (CID 175771168) is (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1C[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)OC(C)(C)C.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?

The InChIKey is NHEGINTUJKZKFX-NJUSNGKSSA-N. The full InChI is InChI=1S/C148H166N12O18S2/c1-15-97(4)127(136(167)152-122(95-179-147(108-71-42-24-43-72-108,109-73-44-25-45-74-109)110-75-46-26-47-76-110)133(164)150-120(141(172)173)88-89-126(161)158-145(102-59-30-18-31-60-102,103-61-32-19-33-62-103)104-63-34-20-35-64-104)154-135(166)125-91-114(178-146(105-65-36-21-37-66-105,106-67-38-22-39-68-106)107-69-40-23-41-70-107)92-160(125)139(170)124-87-58-90-159(124)140(171)129(99(6)17-3)155-132(163)121(94-176-143(9,10)11)151-131(162)100(7)149-138(169)130(101(8)177-144(12,13)14)156-134(165)123(96-180-148(111-77-48-27-49-78-111,112-79-50-28-51-80-112)113-81-52-29-53-82-113)153-137(168)128(98(5)16-2)157-142(174)175-93-119-117-85-56-54-83-115(117)116-84-55-57-86-118(116)119/h18-57,59-86,97-101,114,119-125,127-130H,15-17,58,87-96H2,1-14H3,(H,149,169)(H,150,164)(H,151,162)(H,152,167)(H,153,168)(H,154,166)(H,155,163)(H,156,165)(H,157,174)(H,158,161)(H,172,173)/t97-,98-,99-,100-,101+,114+,120-,121-,122-,123-,124-,125-,127-,128-,129-,130-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?

(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid has a molecular weight of 2465.16 g/mol, XLogP of 21.34, 56 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-4-trityloxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid is sourced from PubChem (CID 175771168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).