N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide

C54H63N9O10S3 — CID 166682053

IUPACN-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC(=O)NCc2ccc(COC[C@@H](C(=O)Nc3nc(-c4ccccc4)cs3)N(C=O)c3ccn(S(C)(=O)=O)c3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C54H63N9O10S3/c1-35-48(75-33-57-35)40-21-19-37(20-22-40)27-56-50(68)44-25-42(65)29-62(44)52(70)49(54(2,3)4)59-47(67)14-10-9-13-46(66)55-26-36-15-17-38(18-16-36)30-73-31-45(63(34-64)41-23-24-61(28-41)76(5,71)72)51(69)60-53-58-43(32-74-53)39-11-7-6-8-12-39/h6-8,11-12,15-24,28,32-34,42,44-45,49,65H,9-10,13-14,25-27,29-31H2,1-5H3,(H,55,66)(H,56,68)(H,59,67)(H,58,60,69)/t42-,44+,45+,49-/m1/s1
InChIKeyFYTFOVKIHCABKY-FEXJCZDKSA-N
MW1094.35 g/mol
LogP6.02
Rot. Bonds24

About N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide

N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide (PubChem CID 166682053) has the molecular formula C54H63N9O10S3 and a molecular weight of 1094.35 g/mol. Its IUPAC name is N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide
PubChem CID166682053
Molecular FormulaC54H63N9O10S3
Molecular Weight1094.35 g/mol
Exact Mass1093.39
IUPAC NameN-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC(=O)NCc2ccc(COC[C@@H](C(=O)Nc3nc(-c4ccccc4)cs3)N(C=O)c3ccn(S(C)(=O)=O)c3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C54H63N9O10S3/c1-35-48(75-33-57-35)40-21-19-37(20-22-40)27-56-50(68)44-25-42(65)29-62(44)52(70)49(54(2,3)4)59-47(67)14-10-9-13-46(66)55-26-36-15-17-38(18-16-36)30-73-31-45(63(34-64)41-23-24-61(28-41)76(5,71)72)51(69)60-53-58-43(32-74-53)39-11-7-6-8-12-39/h6-8,11-12,15-24,28,32-34,42,44-45,49,65H,9-10,13-14,25-27,29-31H2,1-5H3,(H,55,66)(H,56,68)(H,59,67)(H,58,60,69)/t42-,44+,45+,49-/m1/s1
InChIKeyFYTFOVKIHCABKY-FEXJCZDKSA-N
XLogP6.02
TPSA251.33 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.35
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide with MolForge

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Related Compounds

N-[(2S)-3-[[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 170360014
N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 170360074
(2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166682140
6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 176895147
8-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
CID 146176595
1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139033994
(2S,4R)-1-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 155970206
methyl 10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoate
CID 163373995
[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]carbamic acid
CID 138694539
(2S,4R)-1-[(2S)-2-(8,8-dihydroxyoctanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163600241
(4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171801897
(2S,4R)-1-[(2S)-2-[[8-(4-benzhydrylpiperazin-1-yl)-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 172815526

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide?
The IUPAC name of N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide (CID 166682053) is N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide.
What is the SMILES notation for N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide?
The canonical SMILES for N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCC(=O)NCc2ccc(COC[C@@H](C(=O)Nc3nc(-c4ccccc4)cs3)N(C=O)c3ccn(S(C)(=O)=O)c3)cc2)C(C)(C)C)cc1.
What is the InChIKey of N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide?
The InChIKey is FYTFOVKIHCABKY-FEXJCZDKSA-N. The full InChI is InChI=1S/C54H63N9O10S3/c1-35-48(75-33-57-35)40-21-19-37(20-22-40)27-56-50(68)44-25-42(65)29-62(44)52(70)49(54(2,3)4)59-47(67)14-10-9-13-46(66)55-26-36-15-17-38(18-16-36)30-73-31-45(63(34-64)41-23-24-61(28-41)76(5,71)72)51(69)60-53-58-43(32-74-53)39-11-7-6-8-12-39/h6-8,11-12,15-24,28,32-34,42,44-45,49,65H,9-10,13-14,25-27,29-31H2,1-5H3,(H,55,66)(H,56,68)(H,59,67)(H,58,60,69)/t42-,44+,45+,49-/m1/s1.
What are the key properties of N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide?
N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide has a molecular weight of 1094.35 g/mol, XLogP of 6.02, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]phenyl]methyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]hexanediamide is sourced from PubChem (CID 166682053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).