(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C146H180N22O27S2 — CID 175771075

About (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 175771075) has the molecular formula C146H180N22O27S2 and a molecular weight of 2739.31 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• PubChem CID: 175771075
• Molecular Formula: C146H180N22O27S2
• Molecular Weight: 2739.31 g/mol
• Exact Mass: 2737.28
• IUPAC Name: (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: [H]/N=C(/NCCC[C@H](NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CCCN/C(=N\[H])NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
• InChI: InChI=1S/C146H180N22O27S2/c1-87-89(3)126(91(5)107-77-143(18,19)194-124(87)107)196(186,187)166-137(147)149-73-47-67-110(129(176)152-79-118(170)151-80-119(171)158-115(76-102-83-168(86-155-102)146(99-57-37-26-38-58-99,100-59-39-27-40-60-100)101-61-41-28-42-62-101)133(180)156-93(7)128(175)159-112(70-72-122(174)193-142(15,16)17)130(177)153-81-121(173)164-123(136(183)184)94(8)192-141(12,13)14)160-135(182)116(85-191-140(9,10)11)163-134(181)114(75-95-49-29-22-30-50-95)162-131(178)111(68-48-74-150-138(148)167-197(188,189)127-90(4)88(2)125-108(92(127)6)78-144(20,21)195-125)161-132(179)113(157-120(172)82-154-139(185)190-84-109-105-65-45-43-63-103(105)104-64-44-46-66-106(104)109)69-71-117(169)165-145(96-51-31-23-32-52-96,97-53-33-24-34-54-97)98-55-35-25-36-56-98/h22-46,49-66,83,86,93-94,109-116,123H,47-48,67-82,84-85H2,1-21H3,(H,151,170)(H,152,176)(H,153,177)(H,154,185)(H,156,180)(H,157,172)(H,158,171)(H,159,175)(H,160,182)(H,161,179)(H,162,178)(H,163,181)(H,164,173)(H,165,169)(H,183,184)(H3,147,149,166)(H3,148,150,167)/t93-,94+,110-,111-,112-,113-,114-,115-,116-,123-/m0/s1
• InChIKey: NGRGZLCTQSXWSK-GJFPMPGMSA-N
• XLogP: 11.74
• TPSA: 699.07 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 62
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2739.31
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 175771075) is (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

What is the SMILES notation for (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The canonical SMILES for (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is [H]/N=C(/NCCC[C@H](NC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CCCN/C(=N\[H])NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C(=O)O)[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 (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The InChIKey is NGRGZLCTQSXWSK-GJFPMPGMSA-N. The full InChI is InChI=1S/C146H180N22O27S2/c1-87-89(3)126(91(5)107-77-143(18,19)194-124(87)107)196(186,187)166-137(147)149-73-47-67-110(129(176)152-79-118(170)151-80-119(171)158-115(76-102-83-168(86-155-102)146(99-57-37-26-38-58-99,100-59-39-27-40-60-100)101-61-41-28-42-62-101)133(180)156-93(7)128(175)159-112(70-72-122(174)193-142(15,16)17)130(177)153-81-121(173)164-123(136(183)184)94(8)192-141(12,13)14)160-135(182)116(85-191-140(9,10)11)163-134(181)114(75-95-49-29-22-30-50-95)162-131(178)111(68-48-74-150-138(148)167-197(188,189)127-90(4)88(2)125-108(92(127)6)78-144(20,21)195-125)161-132(179)113(157-120(172)82-154-139(185)190-84-109-105-65-45-43-63-103(105)104-64-44-46-66-106(104)109)69-71-117(169)165-145(96-51-31-23-32-52-96,97-53-33-24-34-54-97)98-55-35-25-36-56-98/h22-46,49-66,83,86,93-94,109-116,123H,47-48,67-82,84-85H2,1-21H3,(H,151,170)(H,152,176)(H,153,177)(H,154,185)(H,156,180)(H,157,172)(H,158,171)(H,159,175)(H,160,182)(H,161,179)(H,162,178)(H,163,181)(H,164,173)(H,165,169)(H,183,184)(H3,147,149,166)(H3,148,150,167)/t93-,94+,110-,111-,112-,113-,114-,115-,116-,123-/m0/s1.

What are the key properties of (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 2739.31 g/mol, XLogP of 11.74, 62 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 175771075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).