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

C40H50N6O9 — CID 10952782

IUPACditert-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
SMILESC=CC(C)(C)[C@@]12C[C@@H](C(=O)N[C@@H](Cc3cn(Cc4ccccc4[N+](=O)[O-])cn3)C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C40H50N6O9/c1-11-39(8,9)40-21-31(32(47)42-28(33(48)53-10)20-26-23-43(24-41-26)22-25-16-12-14-18-29(25)46(51)52)45(36(50)55-38(5,6)7)34(40)44(35(49)54-37(2,3)4)30-19-15-13-17-27(30)40/h11-19,23-24,28,31,34H,1,20-22H2,2-10H3,(H,42,47)/t28-,31-,34-,40+/m0/s1
InChIKeyVAGHFNXVDIGBOM-KYOWQHJPSA-N
MW758.87 g/mol
LogP6.28
Rot. Bonds10

About 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

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 (PubChem CID 10952782) has the molecular formula C40H50N6O9 and a molecular weight of 758.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID10952782
Molecular FormulaC40H50N6O9
Molecular Weight758.87 g/mol
Exact Mass758.36
IUPAC Nameditert-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
SMILESC=CC(C)(C)[C@@]12C[C@@H](C(=O)N[C@@H](Cc3cn(Cc4ccccc4[N+](=O)[O-])cn3)C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C40H50N6O9/c1-11-39(8,9)40-21-31(32(47)42-28(33(48)53-10)20-26-23-43(24-41-26)22-25-16-12-14-18-29(25)46(51)52)45(36(50)55-38(5,6)7)34(40)44(35(49)54-37(2,3)4)30-19-15-13-17-27(30)40/h11-19,23-24,28,31,34H,1,20-22H2,2-10H3,(H,42,47)/t28-,31-,34-,40+/m0/s1
InChIKeyVAGHFNXVDIGBOM-KYOWQHJPSA-N
XLogP6.28
TPSA175.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.87
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669
4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,3aR,8bR)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 138453445
3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102478930
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091
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
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721326
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
3-O,4-O-ditert-butyl 2-O-methyl (2S,3aS,8bR)-8b-[(2S,3aS,8bR)-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102390795
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 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C)(C)[C@@]12C[C@@H](C(=O)N[C@@H](Cc3cn(Cc4ccccc4[N+](=O)[O-])cn3)C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1N(C(=O)OC(C)(C)C)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is VAGHFNXVDIGBOM-KYOWQHJPSA-N. The full InChI is InChI=1S/C40H50N6O9/c1-11-39(8,9)40-21-31(32(47)42-28(33(48)53-10)20-26-23-43(24-41-26)22-25-16-12-14-18-29(25)46(51)52)45(36(50)55-38(5,6)7)34(40)44(35(49)54-37(2,3)4)30-19-15-13-17-27(30)40/h11-19,23-24,28,31,34H,1,20-22H2,2-10H3,(H,42,47)/t28-,31-,34-,40+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 758.87 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10952782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).