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]-methylamino]acetyl]amino]acetic acid

C134H190N20O27 — CID 121278745

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]-methylamino]acetyl]amino]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]-methylamino]acetyl]amino]acetic acid (PubChem CID 121278745) has the molecular formula C134H190N20O27 and a molecular weight of 2513.11 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]-methylamino]acetyl]amino]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]-methylamino]acetyl]amino]acetic acid
• PubChem CID: 121278745
• Molecular Formula: C134H190N20O27
• Molecular Weight: 2513.11 g/mol
• Exact Mass: 2511.41
• 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]-methylamino]acetyl]amino]acetic acid
• SMILES: CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)NCC(=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/C134H190N20O27/c1-30-32-56-104(115(163)144-97(68-81(3)4)119(167)147(26)80-109(156)137-76-110(157)158)149(28)123(171)106(57-33-31-2)150(29)120(168)99(72-86-78-154(127(175)181-133(23,24)25)103-59-46-44-55-93(86)103)143-112(160)95(65-66-136-124(172)178-130(14,15)16)139-113(161)96(71-85-77-153(126(174)180-132(20,21)22)102-58-45-43-54-92(85)102)140-117(165)107-73-91(177-129(11,12)13)79-152(107)122(170)98(69-82(5)6)142-114(162)101(75-138-125(173)179-131(17,18)19)145-116(164)105-60-47-67-151(105)121(169)100(141-111(159)83(7)148(27)118(166)94(135)70-84-61-63-90(64-62-84)176-128(8,9)10)74-108(155)146-134(87-48-37-34-38-49-87,88-50-39-35-40-51-88)89-52-41-36-42-53-89/h34-46,48-55,58-59,61-64,77-78,81-83,91,94-101,104-107H,30-33,47,56-57,60,65-76,79-80,135H2,1-29H3,(H,136,172)(H,137,156)(H,138,173)(H,139,161)(H,140,165)(H,141,159)(H,142,162)(H,143,160)(H,144,163)(H,145,164)(H,146,155)(H,157,158)/t83-,91+,94-,95-,96-,97-,98-,99-,100-,101-,104-,105?,106-,107-/m0/s1
• InChIKey: BWYVGPYAJUFXAV-MILSSHBPSA-N
• XLogP: 12.43
• TPSA: 604.66 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 56
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2513.11
LogP ≤ 5	12.43
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': '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]-methylamino]acetyl]amino]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]-methylamino]acetyl]amino]acetic acid (CID 121278745) 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]-methylamino]acetyl]amino]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]-methylamino]acetyl]amino]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]-methylamino]acetyl]amino]acetic acid is CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)NCC(=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]-methylamino]acetyl]amino]acetic acid?

The InChIKey is BWYVGPYAJUFXAV-MILSSHBPSA-N. The full InChI is InChI=1S/C134H190N20O27/c1-30-32-56-104(115(163)144-97(68-81(3)4)119(167)147(26)80-109(156)137-76-110(157)158)149(28)123(171)106(57-33-31-2)150(29)120(168)99(72-86-78-154(127(175)181-133(23,24)25)103-59-46-44-55-93(86)103)143-112(160)95(65-66-136-124(172)178-130(14,15)16)139-113(161)96(71-85-77-153(126(174)180-132(20,21)22)102-58-45-43-54-92(85)102)140-117(165)107-73-91(177-129(11,12)13)79-152(107)122(170)98(69-82(5)6)142-114(162)101(75-138-125(173)179-131(17,18)19)145-116(164)105-60-47-67-151(105)121(169)100(141-111(159)83(7)148(27)118(166)94(135)70-84-61-63-90(64-62-84)176-128(8,9)10)74-108(155)146-134(87-48-37-34-38-49-87,88-50-39-35-40-51-88)89-52-41-36-42-53-89/h34-46,48-55,58-59,61-64,77-78,81-83,91,94-101,104-107H,30-33,47,56-57,60,65-76,79-80,135H2,1-29H3,(H,136,172)(H,137,156)(H,138,173)(H,139,161)(H,140,165)(H,141,159)(H,142,162)(H,143,160)(H,144,163)(H,145,164)(H,146,155)(H,157,158)/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]-methylamino]acetyl]amino]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]-methylamino]acetyl]amino]acetic acid has a molecular weight of 2513.11 g/mol, XLogP of 12.43, 56 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]-methylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 121278745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).