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]nonanediamide

C50H66N8O8S — CID 166630579

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]nonanediamide
SMILESCC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCNC(=O)CCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C
InChIInChI=1S/C50H66N8O8S/c1-32-45(67-31-54-32)35-19-20-36(29-53-48(64)41-28-38(60)30-58(41)49(65)46(50(3,4)5)55-33(2)59)42(27-35)66-26-14-13-25-52-43(61)17-9-7-6-8-10-18-44(62)56-37-23-21-34(22-24-37)47(63)57-40-16-12-11-15-39(40)51/h11-12,15-16,19-24,27,31,38,41,46,60H,6-10,13-14,17-18,25-26,28-30,51H2,1-5H3,(H,52,61)(H,53,64)(H,55,59)(H,56,62)(H,57,63)/t38-,41+,46+/m1/s1
InChIKeyXEWSKARQBANKDD-NXYAQIFFSA-N
MW939.19 g/mol
LogP6.73
Rot. Bonds23

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]nonanediamide

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]nonanediamide (PubChem CID 166630579) has the molecular formula C50H66N8O8S and a molecular weight of 939.19 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]nonanediamide.

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]nonanediamide
PubChem CID166630579
Molecular FormulaC50H66N8O8S
Molecular Weight939.19 g/mol
Exact Mass938.47
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]nonanediamide
SMILESCC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCNC(=O)CCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C
InChIInChI=1S/C50H66N8O8S/c1-32-45(67-31-54-32)35-19-20-36(29-53-48(64)41-28-38(60)30-58(41)49(65)46(50(3,4)5)55-33(2)59)42(27-35)66-26-14-13-25-52-43(61)17-9-7-6-8-10-18-44(62)56-37-23-21-34(22-24-37)47(63)57-40-16-12-11-15-39(40)51/h11-12,15-16,19-24,27,31,38,41,46,60H,6-10,13-14,17-18,25-26,28-30,51H2,1-5H3,(H,52,61)(H,53,64)(H,55,59)(H,56,62)(H,57,63)/t38-,41+,46+/m1/s1
InChIKeyXEWSKARQBANKDD-NXYAQIFFSA-N
XLogP6.73
TPSA234.18 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500939.19
LogP ≤ 56.73
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]nonanediamide 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]nonanediamide?
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]nonanediamide (CID 166630579) 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]nonanediamide.
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]nonanediamide?
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]nonanediamide is CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCNC(=O)CCCCCCCC(=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]nonanediamide?
The InChIKey is XEWSKARQBANKDD-NXYAQIFFSA-N. The full InChI is InChI=1S/C50H66N8O8S/c1-32-45(67-31-54-32)35-19-20-36(29-53-48(64)41-28-38(60)30-58(41)49(65)46(50(3,4)5)55-33(2)59)42(27-35)66-26-14-13-25-52-43(61)17-9-7-6-8-10-18-44(62)56-37-23-21-34(22-24-37)47(63)57-40-16-12-11-15-39(40)51/h11-12,15-16,19-24,27,31,38,41,46,60H,6-10,13-14,17-18,25-26,28-30,51H2,1-5H3,(H,52,61)(H,53,64)(H,55,59)(H,56,62)(H,57,63)/t38-,41+,46+/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]nonanediamide?
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]nonanediamide has a molecular weight of 939.19 g/mol, XLogP of 6.73, 23 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]nonanediamide is sourced from PubChem (CID 166630579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).