N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide

C47H60N8O8S — CID 166628887

IUPACN-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide
SMILESCC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCNC(=O)CCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C
InChIInChI=1S/C47H60N8O8S/c1-29-42(64-28-51-29)32-16-17-33(26-50-45(61)38-25-35(57)27-55(38)46(62)43(47(3,4)5)52-30(2)56)39(24-32)63-23-11-10-22-49-40(58)14-8-9-15-41(59)53-34-20-18-31(19-21-34)44(60)54-37-13-7-6-12-36(37)48/h6-7,12-13,16-21,24,28,35,38,43,57H,8-11,14-15,22-23,25-27,48H2,1-5H3,(H,49,58)(H,50,61)(H,52,56)(H,53,59)(H,54,60)/t35-,38+,43+/m1/s1
InChIKeyDMMLGYWZMDZZME-ZKUFXMFWSA-N
MW897.11 g/mol
LogP5.56
Rot. Bonds20

About N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide

N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide (PubChem CID 166628887) has the molecular formula C47H60N8O8S and a molecular weight of 897.11 g/mol. Its IUPAC name is N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide.

Molecular Properties

Compound NameN-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide
PubChem CID166628887
Molecular FormulaC47H60N8O8S
Molecular Weight897.11 g/mol
Exact Mass896.43
IUPAC NameN-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide
SMILESCC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCNC(=O)CCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C
InChIInChI=1S/C47H60N8O8S/c1-29-42(64-28-51-29)32-16-17-33(26-50-45(61)38-25-35(57)27-55(38)46(62)43(47(3,4)5)52-30(2)56)39(24-32)63-23-11-10-22-49-40(58)14-8-9-15-41(59)53-34-20-18-31(19-21-34)44(60)54-37-13-7-6-12-36(37)48/h6-7,12-13,16-21,24,28,35,38,43,57H,8-11,14-15,22-23,25-27,48H2,1-5H3,(H,49,58)(H,50,61)(H,52,56)(H,53,59)(H,54,60)/t35-,38+,43+/m1/s1
InChIKeyDMMLGYWZMDZZME-ZKUFXMFWSA-N
XLogP5.56
TPSA234.18 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500897.11
LogP ≤ 55.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide?
The IUPAC name of N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide (CID 166628887) is N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide.
What is the SMILES notation for N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide?
The canonical SMILES for N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide is CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCNC(=O)CCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C.
What is the InChIKey of N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide?
The InChIKey is DMMLGYWZMDZZME-ZKUFXMFWSA-N. The full InChI is InChI=1S/C47H60N8O8S/c1-29-42(64-28-51-29)32-16-17-33(26-50-45(61)38-25-35(57)27-55(38)46(62)43(47(3,4)5)52-30(2)56)39(24-32)63-23-11-10-22-49-40(58)14-8-9-15-41(59)53-34-20-18-31(19-21-34)44(60)54-37-13-7-6-12-36(37)48/h6-7,12-13,16-21,24,28,35,38,43,57H,8-11,14-15,22-23,25-27,48H2,1-5H3,(H,49,58)(H,50,61)(H,52,56)(H,53,59)(H,54,60)/t35-,38+,43+/m1/s1.
What are the key properties of N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide?
N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide has a molecular weight of 897.11 g/mol, XLogP of 5.56, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[[(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butyl]-N'-[4-[(2-aminophenyl)carbamoyl]phenyl]hexanediamide is sourced from PubChem (CID 166628887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).