tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C37H54N4O9 — CID 135353004

IUPACtert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C[C@H](Cc1ccc(O)c(NC(=O)C(NC(=O)C(C)NC(=O)OCc2ccccc2)C(C)C)c1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H54N4O9/c1-22(2)30(41-31(43)24(4)38-34(46)48-21-25-14-12-11-13-15-25)32(44)40-28-20-26(16-17-29(28)42)19-27(39-35(47)50-37(8,9)10)18-23(3)33(45)49-36(5,6)7/h11-17,20,22-24,27,30,42H,18-19,21H2,1-10H3,(H,38,46)(H,39,47)(H,40,44)(H,41,43)/t23?,24?,27-,30?/m1/s1
InChIKeyRECWGKXTYYZFKC-LVFXZEGXSA-N
MW698.86 g/mol
LogP5.59
Rot. Bonds14

About tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 135353004) has the molecular formula C37H54N4O9 and a molecular weight of 698.86 g/mol. Its IUPAC name is tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID135353004
Molecular FormulaC37H54N4O9
Molecular Weight698.86 g/mol
Exact Mass698.39
IUPAC Nametert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C[C@H](Cc1ccc(O)c(NC(=O)C(NC(=O)C(C)NC(=O)OCc2ccccc2)C(C)C)c1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H54N4O9/c1-22(2)30(41-31(43)24(4)38-34(46)48-21-25-14-12-11-13-15-25)32(44)40-28-20-26(16-17-29(28)42)19-27(39-35(47)50-37(8,9)10)18-23(3)33(45)49-36(5,6)7/h11-17,20,22-24,27,30,42H,18-19,21H2,1-10H3,(H,38,46)(H,39,47)(H,40,44)(H,41,43)/t23?,24?,27-,30?/m1/s1
InChIKeyRECWGKXTYYZFKC-LVFXZEGXSA-N
XLogP5.59
TPSA181.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4R)-5-[4-hydroxy-3-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352959
5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174983876
tert-butyl N-[(2R)-1-[3-[(2-amino-3-methylbutanoyl)amino]-4-hydroxyphenyl]-4,5,5-trimethylhexan-2-yl]carbamate;tert-butyl N-[(2R)-1-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-4,5,5-trimethylhexan-2-yl]carbamate;bis(carbon dioxide);methanol
CID 162098341
tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352913
5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174983900
(2S,4R)-5-[3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171782428
tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352945
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate
CID 77270018
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 135353004) is tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C[C@H](Cc1ccc(O)c(NC(=O)C(NC(=O)C(C)NC(=O)OCc2ccccc2)C(C)C)c1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is RECWGKXTYYZFKC-LVFXZEGXSA-N. The full InChI is InChI=1S/C37H54N4O9/c1-22(2)30(41-31(43)24(4)38-34(46)48-21-25-14-12-11-13-15-25)32(44)40-28-20-26(16-17-29(28)42)19-27(39-35(47)50-37(8,9)10)18-23(3)33(45)49-36(5,6)7/h11-17,20,22-24,27,30,42H,18-19,21H2,1-10H3,(H,38,46)(H,39,47)(H,40,44)(H,41,43)/t23?,24?,27-,30?/m1/s1.
What are the key properties of tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 698.86 g/mol, XLogP of 5.59, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-[4-hydroxy-3-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 135353004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).