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

C33H42N4O6 — CID 101457900

IUPACtert-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
SMILESC=CC(C)(C)[C@@]12C[C@H](C(=O)Nc3ccc(OC)cc3)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H]1N(C(C)=O)c1ccccc12
InChIInChI=1S/C33H42N4O6/c1-10-32(7,8)33-19-26(27(39)35-22-15-17-23(42-9)18-16-22)37(28(40)20(2)34-30(41)43-31(4,5)6)29(33)36(21(3)38)25-14-12-11-13-24(25)33/h10-18,20,26,29H,1,19H2,2-9H3,(H,34,41)(H,35,39)/t20-,26+,29-,33+/m0/s1
InChIKeyNNQOIGUSXPCMKJ-MVMBIAPZSA-N
MW590.72 g/mol
LogP4.99
Rot. Bonds7

About 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

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 (PubChem CID 101457900) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID101457900
Molecular FormulaC33H42N4O6
Molecular Weight590.72 g/mol
Exact Mass590.31
IUPAC Nametert-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
SMILESC=CC(C)(C)[C@@]12C[C@H](C(=O)Nc3ccc(OC)cc3)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H]1N(C(C)=O)c1ccccc12
InChIInChI=1S/C33H42N4O6/c1-10-32(7,8)33-19-26(27(39)35-22-15-17-23(42-9)18-16-22)37(28(40)20(2)34-30(41)43-31(4,5)6)29(33)36(21(3)38)25-14-12-11-13-24(25)33/h10-18,20,26,29H,1,19H2,2-9H3,(H,34,41)(H,35,39)/t20-,26+,29-,33+/m0/s1
InChIKeyNNQOIGUSXPCMKJ-MVMBIAPZSA-N
XLogP4.99
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(1S)-16-acetyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
CID 6612811
methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate
CID 25189096
tert-butyl (2S,3aR,8bR)-2-carbamoyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylate
CID 177438453
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
16-acetyl-1-methoxy-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
CID 162996725
N-(4-methoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 56785175
tert-butyl N-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560757
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
1-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydroindole-2-carboxamide
CID 20954315

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C)(C)[C@@]12C[C@H](C(=O)Nc3ccc(OC)cc3)N(C(=O)[C@H](C)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-[(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?
The InChIKey is NNQOIGUSXPCMKJ-MVMBIAPZSA-N. The full InChI is InChI=1S/C33H42N4O6/c1-10-32(7,8)33-19-26(27(39)35-22-15-17-23(42-9)18-16-22)37(28(40)20(2)34-30(41)43-31(4,5)6)29(33)36(21(3)38)25-14-12-11-13-24(25)33/h10-18,20,26,29H,1,19H2,2-9H3,(H,34,41)(H,35,39)/t20-,26+,29-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 590.72 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 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-[(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 is sourced from PubChem (CID 101457900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).