9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate

C27H35BN6O6S — CID 91386886

IUPAC9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate
SMILES[2H]B([3H])SOCC(N)C(=O)NC(C)C(=O)NC1CCCN(C(N)=NC(=O)OCC2c3ccccc3-c3ccccc32)C1O[3H]
InChIInChI=1S/C27H35BN6O6S/c1-15(31-24(36)21(29)14-40-41-28)23(35)32-22-11-6-12-34(25(22)37)26(30)33-27(38)39-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-5,7-10,15,20-22,25,37H,6,11-14,28-29H2,1H3,(H,31,36)(H,32,35)(H2,30,33,38)/i28TD,37T
InChIKeyXXPYQRVHBCFQFE-TZKYNIFDSA-N
MW587.51 g/mol
LogP0.19
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate

9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate (PubChem CID 91386886) has the molecular formula C27H35BN6O6S and a molecular weight of 587.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate
PubChem CID91386886
Molecular FormulaC27H35BN6O6S
Molecular Weight587.51 g/mol
Exact Mass587.27
IUPAC Name9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate
SMILES[2H]B([3H])SOCC(N)C(=O)NC(C)C(=O)NC1CCCN(C(N)=NC(=O)OCC2c3ccccc3-c3ccccc32)C1O[3H]
InChIInChI=1S/C27H35BN6O6S/c1-15(31-24(36)21(29)14-40-41-28)23(35)32-22-11-6-12-34(25(22)37)26(30)33-27(38)39-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-5,7-10,15,20-22,25,37H,6,11-14,28-29H2,1H3,(H,31,36)(H,32,35)(H2,30,33,38)/i28TD,37T
InChIKeyXXPYQRVHBCFQFE-TZKYNIFDSA-N
XLogP0.19
TPSA181.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.51
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate (CID 91386886) is 9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate is [2H]B([3H])SOCC(N)C(=O)NC(C)C(=O)NC1CCCN(C(N)=NC(=O)OCC2c3ccccc3-c3ccccc32)C1O[3H].
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate?
The InChIKey is XXPYQRVHBCFQFE-TZKYNIFDSA-N. The full InChI is InChI=1S/C27H35BN6O6S/c1-15(31-24(36)21(29)14-40-41-28)23(35)32-22-11-6-12-34(25(22)37)26(30)33-27(38)39-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-5,7-10,15,20-22,25,37H,6,11-14,28-29H2,1H3,(H,31,36)(H,32,35)(H2,30,33,38)/i28TD,37T.
What are the key properties of 9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate?
9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate has a molecular weight of 587.51 g/mol, XLogP of 0.19, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[amino-[3-[2-[[2-amino-3-[deuterio(tritio)boranyl]sulfanyloxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 91386886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).