(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C107H147N15O20S3 — CID 175945261

About (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175945261) has the molecular formula C107H147N15O20S3 and a molecular weight of 2059.64 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175945261
• Molecular Formula: C107H147N15O20S3
• Molecular Weight: 2059.64 g/mol
• Exact Mass: 2058.01
• IUPAC Name: (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: [H]/N=C(/NCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC)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)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)OC(C)(C)C)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
• InChI: InChI=1S/C107H147N15O20S3/c1-20-61(4)85(116-84(123)56-110-92(125)81(115-103(136)139-57-77-74-47-34-32-45-72(74)73-46-33-35-48-75(73)77)60-144-107(69-39-26-23-27-40-69,70-41-28-24-29-42-70)71-43-30-25-31-44-71)96(129)112-78(49-36-52-109-102(108)120-145(137,138)90-65(8)64(7)89-76(66(90)9)55-106(18,19)142-89)93(126)119-88(68(11)141-105(15,16)17)98(131)111-67(10)91(124)113-79(58-140-104(12,13)14)94(127)118-87(63(6)22-3)100(133)122-54-38-51-83(122)99(132)121-53-37-50-82(121)95(128)117-86(62(5)21-2)97(130)114-80(59-143)101(134)135/h23-35,39-48,61-63,67-68,77-83,85-88,143H,20-22,36-38,49-60H2,1-19H3,(H,110,125)(H,111,131)(H,112,129)(H,113,124)(H,114,130)(H,115,136)(H,116,123)(H,117,128)(H,118,127)(H,119,126)(H,134,135)(H3,108,109,120)/t61-,62-,63-,67-,68+,78-,79-,80-,81-,82-,83-,85-,86-,87-,88-/m0/s1
• InChIKey: PLQIGUVRAPDLPG-QQMJQIQZSA-N
• XLogP: 9.71
• TPSA: 487.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2059.64
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 175945261) is (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is [H]/N=C(/NCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC)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)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)OC(C)(C)C)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.

What is the InChIKey of (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is PLQIGUVRAPDLPG-QQMJQIQZSA-N. The full InChI is InChI=1S/C107H147N15O20S3/c1-20-61(4)85(116-84(123)56-110-92(125)81(115-103(136)139-57-77-74-47-34-32-45-72(74)73-46-33-35-48-75(73)77)60-144-107(69-39-26-23-27-40-69,70-41-28-24-29-42-70)71-43-30-25-31-44-71)96(129)112-78(49-36-52-109-102(108)120-145(137,138)90-65(8)64(7)89-76(66(90)9)55-106(18,19)142-89)93(126)119-88(68(11)141-105(15,16)17)98(131)111-67(10)91(124)113-79(58-140-104(12,13)14)94(127)118-87(63(6)22-3)100(133)122-54-38-51-83(122)99(132)121-53-37-50-82(121)95(128)117-86(62(5)21-2)97(130)114-80(59-143)101(134)135/h23-35,39-48,61-63,67-68,77-83,85-88,143H,20-22,36-38,49-60H2,1-19H3,(H,110,125)(H,111,131)(H,112,129)(H,113,124)(H,114,130)(H,115,136)(H,116,123)(H,117,128)(H,118,127)(H,119,126)(H,134,135)(H3,108,109,120)/t61-,62-,63-,67-,68+,78-,79-,80-,81-,82-,83-,85-,86-,87-,88-/m0/s1.

What are the key properties of (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 2059.64 g/mol, XLogP of 9.71, 47 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175945261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).