[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C121H154F2N18O26P2S2 — CID 166754451

About [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 166754451) has the molecular formula C121H154F2N18O26P2S2 and a molecular weight of 2440.74 g/mol. Its IUPAC name is [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 166754451
• Molecular Formula: C121H154F2N18O26P2S2
• Molecular Weight: 2440.74 g/mol
• Exact Mass: 2439.02
• IUPAC Name: [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OCc3ncsc3-c3ccc([C@H](C)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)CCCCCc4cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)c5cc6cc(C(=O)P(=O)(O)O)ccc6[nH]5)c4F)C(C)(C)C)cc3)CN2C(=O)C(NC(=O)CCCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)c2F)C(C)(C)C)cc1
• InChI: InChI=1S/C121H154F2N18O26P2S2/c1-66(2)51-89(134-108(147)87-55-79-53-77(41-45-85(79)132-87)118(157)168(159,160)161)114(153)138-49-21-27-92(138)110(149)130-81(43-47-98(124)143)61-166-96-29-19-25-73(102(96)122)23-15-14-16-31-100(145)136-106(120(8,9)10)116(155)140-59-83(142)57-94(140)112(151)128-68(5)72-35-39-76(40-36-72)105-91(127-65-171-105)63-165-84-58-95(113(152)129-69(6)71-33-37-75(38-34-71)104-70(7)126-64-170-104)141(60-84)117(156)107(121(11,12)13)137-101(146)32-18-17-24-74-26-20-30-97(103(74)123)167-62-82(44-48-99(125)144)131-111(150)93-28-22-50-139(93)115(154)90(52-67(3)4)135-109(148)88-56-80-54-78(42-46-86(80)133-88)119(158)169(162,163)164/h19-20,25-26,29-30,33-42,45-46,53-56,64-69,81-84,89-90,92-95,106-107,132-133,142H,14-18,21-24,27-28,31-32,43-44,47-52,57-63H2,1-13H3,(H2,124,143)(H2,125,144)(H,128,151)(H,129,152)(H,130,149)(H,131,150)(H,134,147)(H,135,148)(H,136,145)(H,137,146)(H2,159,160,161)(H2,162,163,164)/t68-,69-,81-,82-,83+,84+,89-,90-,92-,93-,94-,95-,106+,107?/m0/s1
• InChIKey: CVCHZEAFSHVROL-UPCANQRMSA-N
• XLogP: 12.83
• TPSA: 654.70 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 56
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2440.74
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 166754451) is [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OCc3ncsc3-c3ccc([C@H](C)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)CCCCCc4cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)c5cc6cc(C(=O)P(=O)(O)O)ccc6[nH]5)c4F)C(C)(C)C)cc3)CN2C(=O)C(NC(=O)CCCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)c2F)C(C)(C)C)cc1.

What is the InChIKey of [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is CVCHZEAFSHVROL-UPCANQRMSA-N. The full InChI is InChI=1S/C121H154F2N18O26P2S2/c1-66(2)51-89(134-108(147)87-55-79-53-77(41-45-85(79)132-87)118(157)168(159,160)161)114(153)138-49-21-27-92(138)110(149)130-81(43-47-98(124)143)61-166-96-29-19-25-73(102(96)122)23-15-14-16-31-100(145)136-106(120(8,9)10)116(155)140-59-83(142)57-94(140)112(151)128-68(5)72-35-39-76(40-36-72)105-91(127-65-171-105)63-165-84-58-95(113(152)129-69(6)71-33-37-75(38-34-71)104-70(7)126-64-170-104)141(60-84)117(156)107(121(11,12)13)137-101(146)32-18-17-24-74-26-20-30-97(103(74)123)167-62-82(44-48-99(125)144)131-111(150)93-28-22-50-139(93)115(154)90(52-67(3)4)135-109(148)88-56-80-54-78(42-46-86(80)133-88)119(158)169(162,163)164/h19-20,25-26,29-30,33-42,45-46,53-56,64-69,81-84,89-90,92-95,106-107,132-133,142H,14-18,21-24,27-28,31-32,43-44,47-52,57-63H2,1-13H3,(H2,124,143)(H2,125,144)(H,128,151)(H,129,152)(H,130,149)(H,131,150)(H,134,147)(H,135,148)(H,136,145)(H,137,146)(H2,159,160,161)(H2,162,163,164)/t68-,69-,81-,82-,83+,84+,89-,90-,92-,93-,94-,95-,106+,107?/m0/s1.

What are the key properties of [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 2440.74 g/mol, XLogP of 12.83, 56 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[3-[5-[[1-[(2S,4R)-4-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-[6-[3-[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-methyl-2-[(5-phosphonocarbonyl-1H-indole-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentoxy]-2-fluorophenyl]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]methoxy]-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 166754451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).