methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate

C34H33N3O4 — CID 11541225

IUPACmethyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1C[C@]2(O)c3ccccc3N[C@@H]2N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H33N3O4/c1-23(31(39)41-2)35-30(38)29-22-33(40)27-20-12-13-21-28(27)36-32(33)37(29)34(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-21,23,29,32,36,40H,22H2,1-2H3,(H,35,38)/t23-,29-,32+,33-/m0/s1
InChIKeyDFVVSBNXXGPMAJ-CQAOEFNFSA-N
MW547.65 g/mol
LogP4.37
Rot. Bonds7

About methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate

methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate (PubChem CID 11541225) has the molecular formula C34H33N3O4 and a molecular weight of 547.65 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate
PubChem CID11541225
Molecular FormulaC34H33N3O4
Molecular Weight547.65 g/mol
Exact Mass547.25
IUPAC Namemethyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1C[C@]2(O)c3ccccc3N[C@@H]2N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H33N3O4/c1-23(31(39)41-2)35-30(38)29-22-33(40)27-20-12-13-21-28(27)36-32(33)37(29)34(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-21,23,29,32,36,40H,22H2,1-2H3,(H,35,38)/t23-,29-,32+,33-/m0/s1
InChIKeyDFVVSBNXXGPMAJ-CQAOEFNFSA-N
XLogP4.37
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate (CID 11541225) is methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H]1C[C@]2(O)c3ccccc3N[C@@H]2N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate?
The InChIKey is DFVVSBNXXGPMAJ-CQAOEFNFSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-23(31(39)41-2)35-30(38)29-22-33(40)27-20-12-13-21-28(27)36-32(33)37(29)34(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-21,23,29,32,36,40H,22H2,1-2H3,(H,35,38)/t23-,29-,32+,33-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate?
methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate has a molecular weight of 547.65 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate is sourced from PubChem (CID 11541225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).