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

C61H96N6O15 — CID 162098341

IUPACtert-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
SMILESCC(C)C(N)C(=O)Nc1cc(C[C@@H](CC(C)C(C)(C)C)NC(=O)OC(C)(C)C)ccc1O.CC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1cc(C[C@@H](CC(C)C(C)(C)C)NC(=O)OC(C)(C)C)ccc1O.CO.O=C=O.O=C=O
InChIInChI=1S/C33H49N3O6.C25H43N3O4.2CO2.CH4O/c1-21(2)28(36-30(39)41-20-23-13-11-10-12-14-23)29(38)35-26-19-24(15-16-27(26)37)18-25(17-22(3)32(4,5)6)34-31(40)42-33(7,8)9;1-15(2)21(26)22(30)28-19-14-17(10-11-20(19)29)13-18(12-16(3)24(4,5)6)27-23(31)32-25(7,8)9;2*2-1-3;1-2/h10-16,19,21-22,25,28,37H,17-18,20H2,1-9H3,(H,34,40)(H,35,38)(H,36,39);10-11,14-16,18,21,29H,12-13,26H2,1-9H3,(H,27,31)(H,28,30);;;2H,1H3/t22?,25-,28?;16?,18-,21?;;;/m11.../s1
InChIKeyZENXIXIWXKHXMS-PWEQQIFVSA-N
MW1153.47 g/mol
LogP10.05
Rot. Bonds19

About 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

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 (PubChem CID 162098341) has the molecular formula C61H96N6O15 and a molecular weight of 1153.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162098341
Molecular FormulaC61H96N6O15
Molecular Weight1153.47 g/mol
Exact Mass1152.69
IUPAC Nametert-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
SMILESCC(C)C(N)C(=O)Nc1cc(C[C@@H](CC(C)C(C)(C)C)NC(=O)OC(C)(C)C)ccc1O.CC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1cc(C[C@@H](CC(C)C(C)(C)C)NC(=O)OC(C)(C)C)ccc1O.CO.O=C=O.O=C=O
InChIInChI=1S/C33H49N3O6.C25H43N3O4.2CO2.CH4O/c1-21(2)28(36-30(39)41-20-23-13-11-10-12-14-23)29(38)35-26-19-24(15-16-27(26)37)18-25(17-22(3)32(4,5)6)34-31(40)42-33(7,8)9;1-15(2)21(26)22(30)28-19-14-17(10-11-20(19)29)13-18(12-16(3)24(4,5)6)27-23(31)32-25(7,8)9;2*2-1-3;1-2/h10-16,19,21-22,25,28,37H,17-18,20H2,1-9H3,(H,34,40)(H,35,38)(H,36,39);10-11,14-16,18,21,29H,12-13,26H2,1-9H3,(H,27,31)(H,28,30);;;2H,1H3/t22?,25-,28?;16?,18-,21?;;;/m11.../s1
InChIKeyZENXIXIWXKHXMS-PWEQQIFVSA-N
XLogP10.05
TPSA328.18 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001153.47
LogP ≤ 510.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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
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
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
3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid
CID 166041694
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
(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 (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;tert-butyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate;molecular hydrogen
CID 158394457
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
[2-[4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoylamino]-4-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl] 4-[[(2S)-6-[4-[2-[2-[4-[2-[2-[(3-oxo-3-phenylmethoxypropanoyl)amino]ethoxy]ethoxy]butanoylamino]ethoxy]ethoxy]butanoylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 155606977
benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 16573616

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(N)C(=O)Nc1cc(C[C@@H](CC(C)C(C)(C)C)NC(=O)OC(C)(C)C)ccc1O.CC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1cc(C[C@@H](CC(C)C(C)(C)C)NC(=O)OC(C)(C)C)ccc1O.CO.O=C=O.O=C=O.
What is the InChIKey of 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?
The InChIKey is ZENXIXIWXKHXMS-PWEQQIFVSA-N. The full InChI is InChI=1S/C33H49N3O6.C25H43N3O4.2CO2.CH4O/c1-21(2)28(36-30(39)41-20-23-13-11-10-12-14-23)29(38)35-26-19-24(15-16-27(26)37)18-25(17-22(3)32(4,5)6)34-31(40)42-33(7,8)9;1-15(2)21(26)22(30)28-19-14-17(10-11-20(19)29)13-18(12-16(3)24(4,5)6)27-23(31)32-25(7,8)9;2*2-1-3;1-2/h10-16,19,21-22,25,28,37H,17-18,20H2,1-9H3,(H,34,40)(H,35,38)(H,36,39);10-11,14-16,18,21,29H,12-13,26H2,1-9H3,(H,27,31)(H,28,30);;;2H,1H3/t22?,25-,28?;16?,18-,21?;;;/m11.../s1.
What are the key properties of 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?
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 has a molecular weight of 1153.47 g/mol, XLogP of 10.05, 19 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162098341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).