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

C113H135N11O17S2 — CID 175945308

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

(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175945308) has the molecular formula C113H135N11O17S2 and a molecular weight of 1983.52 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175945308
• Molecular Formula: C113H135N11O17S2
• Molecular Weight: 1983.52 g/mol
• Exact Mass: 1981.95
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C113H135N11O17S2/c1-13-72(2)96(106(134)123-65-38-57-94(123)105(133)122-64-36-55-92(122)102(130)114-87(98(126)117-90(70-142)107(135)136)62-63-95(125)121-112(75-39-20-14-21-40-75,76-41-22-15-23-42-76)77-43-24-16-25-44-77)119-100(128)89(69-139-109(4,5)6)116-99(127)88(67-74-58-60-81(61-59-74)141-111(10,11)12)115-104(132)97(73(3)140-110(7,8)9)120-101(129)91(71-143-113(78-45-26-17-27-46-78,79-47-28-18-29-48-79)80-49-30-19-31-50-80)118-103(131)93-56-37-66-124(93)108(137)138-68-86-84-53-34-32-51-82(84)83-52-33-35-54-85(83)86/h14-35,39-54,58-61,72-73,86-94,96-97,142H,13,36-38,55-57,62-71H2,1-12H3,(H,114,130)(H,115,132)(H,116,127)(H,117,126)(H,118,131)(H,119,128)(H,120,129)(H,121,125)(H,135,136)/t72-,73+,87-,88-,89-,90-,91-,92-,93-,94-,96-,97-/m0/s1
• InChIKey: LJZDVJIFRHEFNH-VWHRSKQWSA-N
• XLogP: 13.89
• TPSA: 367.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1983.52
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-sulfanylpropanoic acid (CID 175945308) is (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-sulfanylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CS)C(=O)O.

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

The InChIKey is LJZDVJIFRHEFNH-VWHRSKQWSA-N. The full InChI is InChI=1S/C113H135N11O17S2/c1-13-72(2)96(106(134)123-65-38-57-94(123)105(133)122-64-36-55-92(122)102(130)114-87(98(126)117-90(70-142)107(135)136)62-63-95(125)121-112(75-39-20-14-21-40-75,76-41-22-15-23-42-76)77-43-24-16-25-44-77)119-100(128)89(69-139-109(4,5)6)116-99(127)88(67-74-58-60-81(61-59-74)141-111(10,11)12)115-104(132)97(73(3)140-110(7,8)9)120-101(129)91(71-143-113(78-45-26-17-27-46-78,79-47-28-18-29-48-79)80-49-30-19-31-50-80)118-103(131)93-56-37-66-124(93)108(137)138-68-86-84-53-34-32-51-82(84)83-52-33-35-54-85(83)86/h14-35,39-54,58-61,72-73,86-94,96-97,142H,13,36-38,55-57,62-71H2,1-12H3,(H,114,130)(H,115,132)(H,116,127)(H,117,126)(H,118,131)(H,119,128)(H,120,129)(H,121,125)(H,135,136)/t72-,73+,87-,88-,89-,90-,91-,92-,93-,94-,96-,97-/m0/s1.

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

(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1983.52 g/mol, XLogP of 13.89, 42 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175945308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).