(2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide

C36H57N7O8 — CID 91414199

IUPAC(2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide
SMILESCOCCNC(=O)N[C@H](C(=O)NN(Cc1ccc(OC)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)NCCOC)C(C)C)C(C)C
InChIInChI=1S/C36H57N7O8/c1-25(2)31(40-34(46)37-19-21-49-5)32(44)42-43(23-28-14-17-30(51-7)18-15-28)24-29(16-13-27-11-9-8-10-12-27)39-33(45)36(48,26(3)4)41-35(47)38-20-22-50-6/h8-12,14-15,17-18,25-26,29,31,48H,13,16,19-24H2,1-7H3,(H,39,45)(H,42,44)(H2,37,40,46)(H2,38,41,47)/t29-,31-,36+/m0/s1
InChIKeyRJZIEKPQUHESAO-DDCZIVEXSA-N
MW715.89 g/mol
LogP1.91
Rot. Bonds22

About (2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide

(2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 91414199) has the molecular formula C36H57N7O8 and a molecular weight of 715.89 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide
PubChem CID91414199
Molecular FormulaC36H57N7O8
Molecular Weight715.89 g/mol
Exact Mass715.43
IUPAC Name(2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide
SMILESCOCCNC(=O)N[C@H](C(=O)NN(Cc1ccc(OC)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)NCCOC)C(C)C)C(C)C
InChIInChI=1S/C36H57N7O8/c1-25(2)31(40-34(46)37-19-21-49-5)32(44)42-43(23-28-14-17-30(51-7)18-15-28)24-29(16-13-27-11-9-8-10-12-27)39-33(45)36(48,26(3)4)41-35(47)38-20-22-50-6/h8-12,14-15,17-18,25-26,29,31,48H,13,16,19-24H2,1-7H3,(H,39,45)(H,42,44)(H2,37,40,46)(H2,38,41,47)/t29-,31-,36+/m0/s1
InChIKeyRJZIEKPQUHESAO-DDCZIVEXSA-N
XLogP1.91
TPSA191.62 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.89
LogP ≤ 51.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide
CID 91422853
(2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide
CID 91054414
(2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide
CID 91386855
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
methyl N-[1-[[2-hydroxy-4-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10145919
N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 43087093
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
[(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate
CID 91234810
N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55619465
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
4-fluoro-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157888

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of (2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide (CID 91414199) is (2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide is COCCNC(=O)N[C@H](C(=O)NN(Cc1ccc(OC)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)NCCOC)C(C)C)C(C)C.
What is the InChIKey of (2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide?
The InChIKey is RJZIEKPQUHESAO-DDCZIVEXSA-N. The full InChI is InChI=1S/C36H57N7O8/c1-25(2)31(40-34(46)37-19-21-49-5)32(44)42-43(23-28-14-17-30(51-7)18-15-28)24-29(16-13-27-11-9-8-10-12-27)39-33(45)36(48,26(3)4)41-35(47)38-20-22-50-6/h8-12,14-15,17-18,25-26,29,31,48H,13,16,19-24H2,1-7H3,(H,39,45)(H,42,44)(H2,37,40,46)(H2,38,41,47)/t29-,31-,36+/m0/s1.
What are the key properties of (2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide?
(2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 715.89 g/mol, XLogP of 1.91, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-(2-methoxyethylcarbamoylamino)-N-[(2S)-1-[[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 91414199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).