tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C36H48N4O6 — CID 101457898

IUPACtert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESC=CC(C)(C)[C@@]12C[C@H](C(=O)NC(C)(C)C)N(C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OC(C)(C)C)[C@@H]1N(C(C)=O)c1ccccc12
InChIInChI=1S/C36H48N4O6/c1-11-35(9,10)36-21-28(29(43)38-33(3,4)5)40(31(36)39(22(2)41)27-15-13-12-14-25(27)36)30(44)26(37-32(45)46-34(6,7)8)20-23-16-18-24(42)19-17-23/h11-19,26,28,31,42H,1,20-21H2,2-10H3,(H,37,45)(H,38,43)/t26-,28+,31-,36+/m0/s1
InChIKeyJOALSMZMVJJPNU-ZQMZFPSISA-N
MW632.80 g/mol
LogP5.19
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 101457898) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID101457898
Molecular FormulaC36H48N4O6
Molecular Weight632.80 g/mol
Exact Mass632.36
IUPAC Nametert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESC=CC(C)(C)[C@@]12C[C@H](C(=O)NC(C)(C)C)N(C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OC(C)(C)C)[C@@H]1N(C(C)=O)c1ccccc12
InChIInChI=1S/C36H48N4O6/c1-11-35(9,10)36-21-28(29(43)38-33(3,4)5)40(31(36)39(22(2)41)27-15-13-12-14-25(27)36)30(44)26(37-32(45)46-34(6,7)8)20-23-16-18-24(42)19-17-23/h11-19,26,28,31,42H,1,20-21H2,2-10H3,(H,37,45)(H,38,43)/t26-,28+,31-,36+/m0/s1
InChIKeyJOALSMZMVJJPNU-ZQMZFPSISA-N
XLogP5.19
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-[(4-methoxyphenyl)carbamoyl]-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-1-oxopropan-2-yl]carbamate
CID 101457900
ditert-butyl (2S,3aR,8bR)-2-[[(2R)-1-methoxy-1,3-dioxo-3-phenylpropan-2-yl]carbamoyl]-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101005841
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
ditert-butyl (2S,3aR,8bR)-2-[[(2S)-1-methoxy-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]-1-oxopropan-2-yl]carbamoyl]-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 10952782
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 70799640
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71146931
tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate
CID 71159599
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214846
(2R,10R,12S)-3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-13,21-dione
CID 44575660
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 101457898) is tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C=CC(C)(C)[C@@]12C[C@H](C(=O)NC(C)(C)C)N(C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OC(C)(C)C)[C@@H]1N(C(C)=O)c1ccccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is JOALSMZMVJJPNU-ZQMZFPSISA-N. The full InChI is InChI=1S/C36H48N4O6/c1-11-35(9,10)36-21-28(29(43)38-33(3,4)5)40(31(36)39(22(2)41)27-15-13-12-14-25(27)36)30(44)26(37-32(45)46-34(6,7)8)20-23-16-18-24(42)19-17-23/h11-19,26,28,31,42H,1,20-21H2,2-10H3,(H,37,45)(H,38,43)/t26-,28+,31-,36+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 632.80 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-(tert-butylcarbamoyl)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 101457898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).