(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

C92H151N23O24 — CID 177489102

IUPAC(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
SMILESCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(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(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(70(125)101-55(67(95)122)35-38-61(93)118)37-40-63(120)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(36-39-62(94)119)102-68(123)50(7)97-78(133)86(12,13)107-69(124)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,122)(H,96,132)(H,97,133)(H,98,134)(H,99,120)(H,100,121)(H,101,125)(H,102,123)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,124)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)/t50-,51-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1
InChIKeyVPRFCQTTYSQEQV-UTXLBGCNSA-N
MW1963.36 g/mol
LogP-4.94
Rot. Bonds53

About (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

(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 (PubChem CID 177489102) has the molecular formula C92H151N23O24 and a molecular weight of 1963.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177489102
Molecular FormulaC92H151N23O24
Molecular Weight1963.36 g/mol
Exact Mass1962.13
IUPAC Name(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
SMILESCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(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(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(70(125)101-55(67(95)122)35-38-61(93)118)37-40-63(120)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(36-39-62(94)119)102-68(123)50(7)97-78(133)86(12,13)107-69(124)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,122)(H,96,132)(H,97,133)(H,98,134)(H,99,120)(H,100,121)(H,101,125)(H,102,123)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,124)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)/t50-,51-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1
InChIKeyVPRFCQTTYSQEQV-UTXLBGCNSA-N
XLogP-4.94
TPSA713.92 Ų
H-Bond Donors22
H-Bond Acceptors24
Rotatable Bonds53
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001963.36
LogP ≤ 5-4.94
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1024

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-[[(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
(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
2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoylamino]-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-methylbutanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
CID 139584944
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(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(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is VPRFCQTTYSQEQV-UTXLBGCNSA-N. The full InChI is InChI=1S/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(70(125)101-55(67(95)122)35-38-61(93)118)37-40-63(120)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(36-39-62(94)119)102-68(123)50(7)97-78(133)86(12,13)107-69(124)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,122)(H,96,132)(H,97,133)(H,98,134)(H,99,120)(H,100,121)(H,101,125)(H,102,123)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,124)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)/t50-,51-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1963.36 g/mol, XLogP of -4.94, 53 rotatable bonds, 22 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177489102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).