2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid

C133H189N19O27 — CID 121278791

About 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid

2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid (PubChem CID 121278791) has the molecular formula C133H189N19O27 and a molecular weight of 2486.08 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid
• PubChem CID: 121278791
• Molecular Formula: C133H189N19O27
• Molecular Weight: 2486.08 g/mol
• Exact Mass: 2484.40
• IUPAC Name: 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid
• SMILES: CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCC(=O)O)N(C)C(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)C1CCCN1C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1
• InChI: InChI=1S/C133H189N19O27/c1-29-31-55-104(115(161)139-96(69-81(3)4)111(157)135-66-68-173-80-109(154)155)147(27)122(168)106(56-32-30-2)148(28)119(165)99(73-86-78-152(126(172)179-132(23,24)25)103-58-45-43-54-93(86)103)143-112(158)95(64-65-136-123(169)176-129(14,15)16)138-113(159)97(72-85-77-151(125(171)178-131(20,21)22)102-57-44-42-53-92(85)102)140-117(163)107-74-91(175-128(11,12)13)79-150(107)121(167)98(70-82(5)6)142-114(160)101(76-137-124(170)177-130(17,18)19)144-116(162)105-59-46-67-149(105)120(166)100(141-110(156)83(7)146(26)118(164)94(134)71-84-60-62-90(63-61-84)174-127(8,9)10)75-108(153)145-133(87-47-36-33-37-48-87,88-49-38-34-39-50-88)89-51-40-35-41-52-89/h33-45,47-54,57-58,60-63,77-78,81-83,91,94-101,104-107H,29-32,46,55-56,59,64-76,79-80,134H2,1-28H3,(H,135,157)(H,136,169)(H,137,170)(H,138,159)(H,139,161)(H,140,163)(H,141,156)(H,142,160)(H,143,158)(H,144,162)(H,145,153)(H,154,155)/t83-,91+,94-,95-,96-,97-,98-,99-,100-,101-,104-,105?,106-,107-/m0/s1
• InChIKey: BXBQQCCZLCKMFC-MILSSHBPSA-N
• XLogP: 12.99
• TPSA: 593.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 57
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2486.08
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid?

The IUPAC name of 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid (CID 121278791) is 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid is CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCC(=O)O)N(C)C(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)C1CCCN1C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.

What is the InChIKey of 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid?

The InChIKey is BXBQQCCZLCKMFC-MILSSHBPSA-N. The full InChI is InChI=1S/C133H189N19O27/c1-29-31-55-104(115(161)139-96(69-81(3)4)111(157)135-66-68-173-80-109(154)155)147(27)122(168)106(56-32-30-2)148(28)119(165)99(73-86-78-152(126(172)179-132(23,24)25)103-58-45-43-54-93(86)103)143-112(158)95(64-65-136-123(169)176-129(14,15)16)138-113(159)97(72-85-77-151(125(171)178-131(20,21)22)102-57-44-42-53-92(85)102)140-117(163)107-74-91(175-128(11,12)13)79-150(107)121(167)98(70-82(5)6)142-114(160)101(76-137-124(170)177-130(17,18)19)144-116(162)105-59-46-67-149(105)120(166)100(141-110(156)83(7)146(26)118(164)94(134)71-84-60-62-90(63-61-84)174-127(8,9)10)75-108(153)145-133(87-47-36-33-37-48-87,88-49-38-34-39-50-88)89-51-40-35-41-52-89/h33-45,47-54,57-58,60-63,77-78,81-83,91,94-101,104-107H,29-32,46,55-56,59,64-76,79-80,134H2,1-28H3,(H,135,157)(H,136,169)(H,137,170)(H,138,159)(H,139,161)(H,140,163)(H,141,156)(H,142,160)(H,143,158)(H,144,162)(H,145,153)(H,154,155)/t83-,91+,94-,95-,96-,97-,98-,99-,100-,101-,104-,105?,106-,107-/m0/s1.

What are the key properties of 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid?

2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid has a molecular weight of 2486.08 g/mol, XLogP of 12.99, 57 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-methylamino]propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]-methylamino]hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethoxy]acetic acid is sourced from PubChem (CID 121278791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).