(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide

C99H152F3N25O23 — CID 162651317

IUPAC(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccc(C(F)(F)F)cc3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C
InChIInChI=1S/C99H152F3N25O23/c1-51(2)45-64(79(139)119-97(21,22)89(149)126-43-28-31-66(126)80(140)114-71(52(3)4)81(141)121-96(19,20)88(148)122-95(17,18)86(146)113-62(37-40-68(104)130)77(137)112-61(36-39-67(103)129)76(136)109-60(50-128)46-56-29-26-25-27-30-56)110-70(132)47-106-83(143)91(9,10)120-82(142)72(53(5)6)115-87(147)94(15,16)118-78(138)63(38-41-69(105)131)111-73(133)54(7)107-84(144)92(11,12)116-74(134)55(8)108-85(145)93(13,14)117-75(135)58-42-44-125(48-58)90(150)98(23,24)127-49-65(123-124-127)57-32-34-59(35-33-57)99(100,101)102/h25-27,29-30,32-35,49,51-55,58,60-64,66,71-72,128H,28,31,36-48,50H2,1-24H3,(H2,103,129)(H2,104,130)(H2,105,131)(H,106,143)(H,107,144)(H,108,145)(H,109,136)(H,110,132)(H,111,133)(H,112,137)(H,113,146)(H,114,140)(H,115,147)(H,116,134)(H,117,135)(H,118,138)(H,119,139)(H,120,142)(H,121,141)(H,122,148)/t54-,55-,58+,60-,61-,62-,63-,64-,66+,71-,72-/m0/s1
InChIKeyTYNPJXRXNOPTQS-SELOSBQPSA-N
MW2117.45 g/mol
LogP-2.29
Rot. Bonds54

About (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide

(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide (PubChem CID 162651317) has the molecular formula C99H152F3N25O23 and a molecular weight of 2117.45 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
PubChem CID162651317
Molecular FormulaC99H152F3N25O23
Molecular Weight2117.45 g/mol
Exact Mass2116.14
IUPAC Name(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccc(C(F)(F)F)cc3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C
InChIInChI=1S/C99H152F3N25O23/c1-51(2)45-64(79(139)119-97(21,22)89(149)126-43-28-31-66(126)80(140)114-71(52(3)4)81(141)121-96(19,20)88(148)122-95(17,18)86(146)113-62(37-40-68(104)130)77(137)112-61(36-39-67(103)129)76(136)109-60(50-128)46-56-29-26-25-27-30-56)110-70(132)47-106-83(143)91(9,10)120-82(142)72(53(5)6)115-87(147)94(15,16)118-78(138)63(38-41-69(105)131)111-73(133)54(7)107-84(144)92(11,12)116-74(134)55(8)108-85(145)93(13,14)117-75(135)58-42-44-125(48-58)90(150)98(23,24)127-49-65(123-124-127)57-32-34-59(35-33-57)99(100,101)102/h25-27,29-30,32-35,49,51-55,58,60-64,66,71-72,128H,28,31,36-48,50H2,1-24H3,(H2,103,129)(H2,104,130)(H2,105,131)(H,106,143)(H,107,144)(H,108,145)(H,109,136)(H,110,132)(H,111,133)(H,112,137)(H,113,146)(H,114,140)(H,115,147)(H,116,134)(H,117,135)(H,118,138)(H,119,139)(H,120,142)(H,121,141)(H,122,148)/t54-,55-,58+,60-,61-,62-,63-,64-,66+,71-,72-/m0/s1
InChIKeyTYNPJXRXNOPTQS-SELOSBQPSA-N
XLogP-2.29
TPSA715.53 Ų
H-Bond Donors21
H-Bond Acceptors26
Rotatable Bonds54
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002117.45
LogP ≤ 5-2.29
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1026

Analyze (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
CID 162675538
(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide
CID 162665875
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]pentanediamide
CID 177489102
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pentanediamide
CID 163064597
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pentanediamide
CID 171348846
(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-N-[1-[(2S)-2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide
CID 102230678
2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
CID 163055497
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
CID 101290466
2-[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[5-amino-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
CID 163093632
(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-1-[2-[[2-[[2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
CID 162975951
(4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[2-[[2-[[2-[[(2S,3R)-2-[[2-[[(2R)-2-[[2-[[2-[[(2R)-2-[[2-[[(2R)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2R)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 163064848
(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
CID 164620610

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide?
The IUPAC name of (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide (CID 162651317) is (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide is CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccc(C(F)(F)F)cc3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C.
What is the InChIKey of (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide?
The InChIKey is TYNPJXRXNOPTQS-SELOSBQPSA-N. The full InChI is InChI=1S/C99H152F3N25O23/c1-51(2)45-64(79(139)119-97(21,22)89(149)126-43-28-31-66(126)80(140)114-71(52(3)4)81(141)121-96(19,20)88(148)122-95(17,18)86(146)113-62(37-40-68(104)130)77(137)112-61(36-39-67(103)129)76(136)109-60(50-128)46-56-29-26-25-27-30-56)110-70(132)47-106-83(143)91(9,10)120-82(142)72(53(5)6)115-87(147)94(15,16)118-78(138)63(38-41-69(105)131)111-73(133)54(7)107-84(144)92(11,12)116-74(134)55(8)108-85(145)93(13,14)117-75(135)58-42-44-125(48-58)90(150)98(23,24)127-49-65(123-124-127)57-32-34-59(35-33-57)99(100,101)102/h25-27,29-30,32-35,49,51-55,58,60-64,66,71-72,128H,28,31,36-48,50H2,1-24H3,(H2,103,129)(H2,104,130)(H2,105,131)(H,106,143)(H,107,144)(H,108,145)(H,109,136)(H,110,132)(H,111,133)(H,112,137)(H,113,146)(H,114,140)(H,115,147)(H,116,134)(H,117,135)(H,118,138)(H,119,139)(H,120,142)(H,121,141)(H,122,148)/t54-,55-,58+,60-,61-,62-,63-,64-,66+,71-,72-/m0/s1.
What are the key properties of (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide?
(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide has a molecular weight of 2117.45 g/mol, XLogP of -2.29, 54 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[[2-methyl-2-[[(3R)-1-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propanoyl]pyrrolidine-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide is sourced from PubChem (CID 162651317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).